(1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

C18H20FN7O3S — CID 130221973

IUPAC(1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1c(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nnn1C
InChIInChI=1S/C18H20FN7O3S/c1-11-15(23-24-26(11)3)29-18(28)25(2)9-14-10-30-17(21-14)22-16(27)20-8-12-5-4-6-13(19)7-12/h4-7,10H,8-9H2,1-3H3,(H2,20,21,22,27)
InChIKeyTWGUPAWKOFHHBK-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.67
Rot. Bonds6

About (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

(1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 130221973) has the molecular formula C18H20FN7O3S and a molecular weight of 433.47 g/mol. Its IUPAC name is (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
PubChem CID130221973
Molecular FormulaC18H20FN7O3S
Molecular Weight433.47 g/mol
Exact Mass433.13
IUPAC Name(1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1c(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nnn1C
InChIInChI=1S/C18H20FN7O3S/c1-11-15(23-24-26(11)3)29-18(28)25(2)9-14-10-30-17(21-14)22-16(27)20-8-12-5-4-6-13(19)7-12/h4-7,10H,8-9H2,1-3H3,(H2,20,21,22,27)
InChIKeyTWGUPAWKOFHHBK-UHFFFAOYSA-N
XLogP2.67
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (CID 130221973) is (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is Cc1c(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nnn1C.
What is the InChIKey of (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is TWGUPAWKOFHHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O3S/c1-11-15(23-24-26(11)3)29-18(28)25(2)9-14-10-30-17(21-14)22-16(27)20-8-12-5-4-6-13(19)7-12/h4-7,10H,8-9H2,1-3H3,(H2,20,21,22,27).
What are the key properties of (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
(1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 433.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyltriazol-4-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 130221973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).