4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole

C17H22N2O2S2 — CID 20974210

IUPAC4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cs1
InChIInChI=1S/C17H22N2O2S2/c1-13-7-8-15(16-12-22-14(2)18-16)11-17(13)23(20,21)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyMXJKYRJCPORJES-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.99
Rot. Bonds3

About 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole

4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole (PubChem CID 20974210) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
PubChem CID20974210
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cs1
InChIInChI=1S/C17H22N2O2S2/c1-13-7-8-15(16-12-22-14(2)18-16)11-17(13)23(20,21)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyMXJKYRJCPORJES-UHFFFAOYSA-N
XLogP3.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,3-thiazole
CID 20974218
1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
CID 53104590
2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 55365291
ethyl 1-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 53117908
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-propan-2-ylphenyl]-2-methyl-1,3-thiazole
CID 53117882
4-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16568145
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
2-methyl-4-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 55630104
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-ethoxyphenyl]-2-methyl-1,3-thiazole
CID 53117960
2-[3-(azepan-1-ylsulfonyl)anilino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 55362336
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
CID 20974298

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole (CID 20974210) is 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole is Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cs1.
What is the InChIKey of 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole?
The InChIKey is MXJKYRJCPORJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-13-7-8-15(16-12-22-14(2)18-16)11-17(13)23(20,21)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole?
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole has a molecular weight of 350.51 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 20974210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).