N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide

C19H25N3O3S2 — CID 16945066

IUPACN-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N3CCCCCC3)s2)c(C)c1
InChIInChI=1S/C19H25N3O3S2/c1-13-8-9-16(14(2)12-13)27(24,25)21-19-20-15(3)17(26-19)18(23)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyXJKSAJHVZCJLQU-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.89
Rot. Bonds4

About N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide

N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 16945066) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID16945066
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N3CCCCCC3)s2)c(C)c1
InChIInChI=1S/C19H25N3O3S2/c1-13-8-9-16(14(2)12-13)27(24,25)21-19-20-15(3)17(26-19)18(23)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyXJKSAJHVZCJLQU-UHFFFAOYSA-N
XLogP3.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
CID 16945182
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110386308
N-(2,4-dimethylphenyl)-4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 53133619
1,2-dimethyl-N-(4-methylphenyl)-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114780
1-(3-methylphenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897133
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 16944349
2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 16945111
N-[5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide
CID 16944904
2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16945173
methyl 1-[2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 16944929
2-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16945117
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
CID 16944488

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide (CID 16945066) is N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N3CCCCCC3)s2)c(C)c1.
What is the InChIKey of N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is XJKSAJHVZCJLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-13-8-9-16(14(2)12-13)27(24,25)21-19-20-15(3)17(26-19)18(23)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide?
N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 407.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 16945066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).