1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea

C19H21F3N4O3S — CID 11464892

IUPAC1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2nccs2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H21F3N4O3S/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/h6-8,11H,3-5,9-10H2,1-2H3,(H,23,24,27)
InChIKeyQSISTJUKLRMAJQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.19
Rot. Bonds8

About 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea

1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 11464892) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID11464892
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea
SMILESCCCc1c(OCCCN(C)C(=O)Nc2nccs2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H21F3N4O3S/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/h6-8,11H,3-5,9-10H2,1-2H3,(H,23,24,27)
InChIKeyQSISTJUKLRMAJQ-UHFFFAOYSA-N
XLogP5.19
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea (CID 11464892) is 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea is CCCc1c(OCCCN(C)C(=O)Nc2nccs2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is QSISTJUKLRMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/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/h6-8,11H,3-5,9-10H2,1-2H3,(H,23,24,27).
What are the key properties of 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea?
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 442.46 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 11464892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).