N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide

C23H21ClN6OS — CID 55554993

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccnc2)n1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H21ClN6OS/c24-19-8-7-16(11-18(19)22-29-28-20-6-2-1-3-10-30(20)22)26-21(31)12-17-14-32-23(27-17)15-5-4-9-25-13-15/h4-5,7-9,11,13-14H,1-3,6,10,12H2,(H,26,31)
InChIKeyQKDPRDRNIHWNDS-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.02
Rot. Bonds5

About N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 55554993) has the molecular formula C23H21ClN6OS and a molecular weight of 464.98 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
PubChem CID55554993
Molecular FormulaC23H21ClN6OS
Molecular Weight464.98 g/mol
Exact Mass464.12
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccnc2)n1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C23H21ClN6OS/c24-19-8-7-16(11-18(19)22-29-28-20-6-2-1-3-10-30(20)22)26-21(31)12-17-14-32-23(27-17)15-5-4-9-25-13-15/h4-5,7-9,11,13-14H,1-3,6,10,12H2,(H,26,31)
InChIKeyQKDPRDRNIHWNDS-UHFFFAOYSA-N
XLogP5.02
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide with MolForge

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Related Compounds

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 46550186
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55388199
N-(3,4-dimethylphenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 9191701
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55868596
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 16592277
2-(3-chlorophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 36944290
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopentylsulfonylacetamide
CID 78884233
N-(3-acetamidophenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204752
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide (CID 55554993) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2cccnc2)n1)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is QKDPRDRNIHWNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS/c24-19-8-7-16(11-18(19)22-29-28-20-6-2-1-3-10-30(20)22)26-21(31)12-17-14-32-23(27-17)15-5-4-9-25-13-15/h4-5,7-9,11,13-14H,1-3,6,10,12H2,(H,26,31).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 464.98 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 55554993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).