N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

C21H19ClN4O2S — CID 155872420

IUPACN-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCc3nc(C(=O)Nc4ccc(Cl)cc4)sc3CC2)cn1
InChIInChI=1S/C21H19ClN4O2S/c1-13-2-3-14(12-23-13)21(28)26-10-8-17-18(9-11-26)29-20(25-17)19(27)24-16-6-4-15(22)5-7-16/h2-7,12H,8-11H2,1H3,(H,24,27)
InChIKeyPZQCOMCWTPNCPM-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.99
Rot. Bonds3

About N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 155872420) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID155872420
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC NameN-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCc3nc(C(=O)Nc4ccc(Cl)cc4)sc3CC2)cn1
InChIInChI=1S/C21H19ClN4O2S/c1-13-2-3-14(12-23-13)21(28)26-10-8-17-18(9-11-26)29-20(25-17)19(27)24-16-6-4-15(22)5-7-16/h2-7,12H,8-11H2,1H3,(H,24,27)
InChIKeyPZQCOMCWTPNCPM-UHFFFAOYSA-N
XLogP3.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862386
5-(4-benzamidobenzoyl)-N-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 71656684
pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
CID 97442557
N-(4-chlorophenyl)-6-methylpyridine-3-carboxamide;methylsulfanylethane;propane
CID 143393638
N-(4-chlorophenyl)-4-methyl-2-[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 110084578
[3-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 59755905
6-[2-[methyl(propan-2-yl)amino]acetyl]-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131691807
5-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327470
[6-(4-chloroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441202
N-[2-[(4-chlorophenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155533938
N-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102585
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 155872420) is N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is Cc1ccc(C(=O)N2CCc3nc(C(=O)Nc4ccc(Cl)cc4)sc3CC2)cn1.
What is the InChIKey of N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is PZQCOMCWTPNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-2-3-14(12-23-13)21(28)26-10-8-17-18(9-11-26)29-20(25-17)19(27)24-16-6-4-15(22)5-7-16/h2-7,12H,8-11H2,1H3,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 155872420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).