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

C19H28N4O3S2 — CID 53114923

IUPAC5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
SMILESCCNS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCCC3)s2)n(C)c1C
InChIInChI=1S/C19H28N4O3S2/c1-5-20-28(25,26)16-12-15(22(4)14(16)3)18-21-13(2)17(27-18)19(24)23-10-8-6-7-9-11-23/h12,20H,5-11H2,1-4H3
InChIKeyQJGATSHLLNTGEC-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.08
Rot. Bonds5

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

5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide (PubChem CID 53114923) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
PubChem CID53114923
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
SMILESCCNS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCCC3)s2)n(C)c1C
InChIInChI=1S/C19H28N4O3S2/c1-5-20-28(25,26)16-12-15(22(4)14(16)3)18-21-13(2)17(27-18)19(24)23-10-8-6-7-9-11-23/h12,20H,5-11H2,1-4H3
InChIKeyQJGATSHLLNTGEC-UHFFFAOYSA-N
XLogP3.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114727
1,2-dimethyl-N-(4-methylphenyl)-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114780
azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 53114912
N-(2,6-dimethylphenyl)-1,2-dimethyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114958
N-(4-methoxyphenyl)-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114725
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-(4-fluorophenyl)-1,2-dimethylpyrrole-3-sulfonamide
CID 53114907
N-(2-chlorophenyl)-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114781
N-(4-methoxyphenyl)-1,2-dimethyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114946
N-[2-(dimethylamino)ethyl]-1,2-dimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114866
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 93061503
1,2-dimethyl-N-(3-methylbutyl)-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114879
[2-[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 53031474

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide?
The IUPAC name of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide (CID 53114923) is 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide is CCNS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCCC3)s2)n(C)c1C.
What is the InChIKey of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide?
The InChIKey is QJGATSHLLNTGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-5-20-28(25,26)16-12-15(22(4)14(16)3)18-21-13(2)17(27-18)19(24)23-10-8-6-7-9-11-23/h12,20H,5-11H2,1-4H3.
What are the key properties of 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide?
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide has a molecular weight of 424.59 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 53114923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).