acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine

C59H71F9IN13O8S2 — CID 158546064

IUPACacetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine
SMILESCC#N.CCCc1c(OCCCN(C)C(=O)Nc2nccs2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1nccs1.[2H]CI
InChIInChI=1S/C19H21F3N4O3S.C19H21F3N4O3.C15H19F3N2O2.C3H4N2S.C2H3N.CH3I/c1-3-5-12-14(7-6-13-15(12)29-25-16(13)19(20,21)22)28-10-4-9-26(2)18(27)24-17-23-8-11-30-17;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;4-3-5-1-2-6-3;1-2-3;1-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,23,24,27);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-2H,(H2,4,5);1H3;1H3/i;;;;;1D
InChIKeyHPCXLFJYYQSPQA-WTMQMJMGSA-N
MW1453.33 g/mol
LogP15.65
Rot. Bonds22

About acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine

acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine (PubChem CID 158546064) has the molecular formula C59H71F9IN13O8S2 and a molecular weight of 1453.33 g/mol. Its IUPAC name is acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine.

Molecular Properties

Compound Nameacetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine
PubChem CID158546064
Molecular FormulaC59H71F9IN13O8S2
Molecular Weight1453.33 g/mol
Exact Mass1452.40
IUPAC Nameacetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine
SMILESCC#N.CCCc1c(OCCCN(C)C(=O)Nc2nccs2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1nccs1.[2H]CI
InChIInChI=1S/C19H21F3N4O3S.C19H21F3N4O3.C15H19F3N2O2.C3H4N2S.C2H3N.CH3I/c1-3-5-12-14(7-6-13-15(12)29-25-16(13)19(20,21)22)28-10-4-9-26(2)18(27)24-17-23-8-11-30-17;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;4-3-5-1-2-6-3;1-2-3;1-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,23,24,27);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-2H,(H2,4,5);1H3;1H3/i;;;;;1D
InChIKeyHPCXLFJYYQSPQA-WTMQMJMGSA-N
XLogP15.65
TPSA263.87 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.33
LogP ≤ 515.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine with MolForge

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Related Compounds

N'-(2-thiazolyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11464892
acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;5-methyl-1,2-oxazol-3-amine;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide
CID 158335584
acetonitrile;deuterio(iodo)methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide
CID 158737780
acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-4-ylurea;pyrimidin-4-amine
CID 159160561
5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-thiazol-2-amine;[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol
CID 159722516
acetonitrile;deuterio(iodo)methane;1-methyl-3-(6-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;6-methylpyridin-2-amine
CID 159864776
acetonitrile;deuterio(iodo)methane;1-methyl-3-(5-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;5-methylpyridin-2-amine
CID 159871281
acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyrimidin-2-ylurea;pyrimidin-2-amine
CID 160016505
acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea;pyridin-2-amine
CID 160140533
acetonitrile;deuterio(iodo)methane;5-fluoropyridin-2-amine;3-(5-fluoro-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide
CID 160408524
acetonitrile;deuterio(iodo)methane;4,6-dimethylpyridin-2-amine;3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide
CID 160793731
acetonitrile;deuterio(iodo)methane;1-methyl-3-(3-methyl-1,2-oxazol-5-yl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;3-methyl-1,2-oxazol-5-amine;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide
CID 161331996

Frequently Asked Questions

What is the IUPAC name of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine?
The IUPAC name of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine (CID 158546064) is acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine.
What is the SMILES notation for acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine?
The canonical SMILES for acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine is CC#N.CCCc1c(OCCCN(C)C(=O)Nc2nccs2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)n2ccnc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1nccs1.[2H]CI.
What is the InChIKey of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine?
The InChIKey is HPCXLFJYYQSPQA-WTMQMJMGSA-N. The full InChI is InChI=1S/C19H21F3N4O3S.C19H21F3N4O3.C15H19F3N2O2.C3H4N2S.C2H3N.CH3I/c1-3-5-12-14(7-6-13-15(12)29-25-16(13)19(20,21)22)28-10-4-9-26(2)18(27)24-17-23-8-11-30-17;1-3-5-13-15(7-6-14-16(13)29-24-17(14)19(20,21)22)28-11-4-9-25(2)18(27)26-10-8-23-12-26;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;4-3-5-1-2-6-3;1-2-3;1-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,23,24,27);6-8,10,12H,3-5,9,11H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-2H,(H2,4,5);1H3;1H3/i;;;;;1D.
What are the key properties of acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine?
acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine has a molecular weight of 1453.33 g/mol, XLogP of 15.65, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;deuterio(iodo)methane;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazole-1-carboxamide;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea;1,3-thiazol-2-amine is sourced from PubChem (CID 158546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).