3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide

C19H20ClN5O2 — CID 46975673

IUPAC3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(Cl)cc2)c1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H20ClN5O2/c1-12-17(18(24-27-12)13-6-8-14(20)9-7-13)19(26)21-11-16-23-22-15-5-3-2-4-10-25(15)16/h6-9H,2-5,10-11H2,1H3,(H,21,26)
InChIKeyLQXMDIMGONEXNR-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.55
Rot. Bonds4

About 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide

3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide (PubChem CID 46975673) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
PubChem CID46975673
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(Cl)cc2)c1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H20ClN5O2/c1-12-17(18(24-27-12)13-6-8-14(20)9-7-13)19(26)21-11-16-23-22-15-5-3-2-4-10-25(15)16/h6-9H,2-5,10-11H2,1H3,(H,21,26)
InChIKeyLQXMDIMGONEXNR-UHFFFAOYSA-N
XLogP3.55
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55608245
5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 24646603
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 46975848
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456
5-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 9323648
3-(4-chlorophenyl)-N-[2-[cyclopentyl(methyl)amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46975659
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 47016896
1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide
CID 24676684
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
N-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35702435
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide (CID 46975673) is 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccc(Cl)cc2)c1C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is LQXMDIMGONEXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-12-17(18(24-27-12)13-6-8-14(20)9-7-13)19(26)21-11-16-23-22-15-5-3-2-4-10-25(15)16/h6-9H,2-5,10-11H2,1H3,(H,21,26).
What are the key properties of 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide?
3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 385.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46975673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).