5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide

C20H22N4OS — CID 35010182

IUPAC5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)s1
InChIInChI=1S/C20H22N4OS/c1-13-7-9-15(19-23-22-18-6-4-3-5-11-24(18)19)12-16(13)21-20(25)17-10-8-14(2)26-17/h7-10,12H,3-6,11H2,1-2H3,(H,21,25)
InChIKeyIIXCMIZPSNWLFX-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.60
Rot. Bonds3

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

5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide (PubChem CID 35010182) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
PubChem CID35010182
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)s1
InChIInChI=1S/C20H22N4OS/c1-13-7-9-15(19-23-22-18-6-4-3-5-11-24(18)19)12-16(13)21-20(25)17-10-8-14(2)26-17/h7-10,12H,3-6,11H2,1-2H3,(H,21,25)
InChIKeyIIXCMIZPSNWLFX-UHFFFAOYSA-N
XLogP4.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
5-methyl-N-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]ethyl]thiophene-2-carboxamide
CID 75462875
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668
2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 119842674
3-amino-2-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 120502789
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 119842665
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
CID 33124080
(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98369453

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide (CID 35010182) is 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2C)s1.
What is the InChIKey of 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is IIXCMIZPSNWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-7-9-15(19-23-22-18-6-4-3-5-11-24(18)19)12-16(13)21-20(25)17-10-8-14(2)26-17/h7-10,12H,3-6,11H2,1-2H3,(H,21,25).
What are the key properties of 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide?
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 35010182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).