1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate

C29H34F3N7O7S2 — CID 159689890

IUPAC1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate
SMILESCOC(=O)C(C)NC(=S)Nc1noc2cccc(OCC(F)(F)F)c12.COc1cccc2onc(NC(=S)NCCN3CCOCC3)c12
InChIInChI=1S/C15H20N4O3S.C14H14F3N3O4S/c1-20-11-3-2-4-12-13(11)14(18-22-12)17-15(23)16-5-6-19-7-9-21-10-8-19;1-7(12(21)22-2)18-13(25)19-11-10-8(23-6-14(15,16)17)4-3-5-9(10)24-20-11/h2-4H,5-10H2,1H3,(H2,16,17,18,23);3-5,7H,6H2,1-2H3,(H2,18,19,20,25)
InChIKeyMWGUOCTUWQPSCG-UHFFFAOYSA-N
MW713.76 g/mol
LogP4.07
Rot. Bonds10

About 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate

1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate (PubChem CID 159689890) has the molecular formula C29H34F3N7O7S2 and a molecular weight of 713.76 g/mol. Its IUPAC name is 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate.

Molecular Properties

Compound Name1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate
PubChem CID159689890
Molecular FormulaC29H34F3N7O7S2
Molecular Weight713.76 g/mol
Exact Mass713.19
IUPAC Name1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate
SMILESCOC(=O)C(C)NC(=S)Nc1noc2cccc(OCC(F)(F)F)c12.COc1cccc2onc(NC(=S)NCCN3CCOCC3)c12
InChIInChI=1S/C15H20N4O3S.C14H14F3N3O4S/c1-20-11-3-2-4-12-13(11)14(18-22-12)17-15(23)16-5-6-19-7-9-21-10-8-19;1-7(12(21)22-2)18-13(25)19-11-10-8(23-6-14(15,16)17)4-3-5-9(10)24-20-11/h2-4H,5-10H2,1H3,(H2,16,17,18,23);3-5,7H,6H2,1-2H3,(H2,18,19,20,25)
InChIKeyMWGUOCTUWQPSCG-UHFFFAOYSA-N
XLogP4.07
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.76
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate?
The IUPAC name of 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate (CID 159689890) is 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate.
What is the SMILES notation for 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate?
The canonical SMILES for 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate is COC(=O)C(C)NC(=S)Nc1noc2cccc(OCC(F)(F)F)c12.COc1cccc2onc(NC(=S)NCCN3CCOCC3)c12.
What is the InChIKey of 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate?
The InChIKey is MWGUOCTUWQPSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S.C14H14F3N3O4S/c1-20-11-3-2-4-12-13(11)14(18-22-12)17-15(23)16-5-6-19-7-9-21-10-8-19;1-7(12(21)22-2)18-13(25)19-11-10-8(23-6-14(15,16)17)4-3-5-9(10)24-20-11/h2-4H,5-10H2,1H3,(H2,16,17,18,23);3-5,7H,6H2,1-2H3,(H2,18,19,20,25).
What are the key properties of 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate?
1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate has a molecular weight of 713.76 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate is sourced from PubChem (CID 159689890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).