N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

C20H30N4O3S2 — CID 53114727

IUPACN-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1C
InChIInChI=1S/C20H30N4O3S2/c1-6-13(2)22-29(26,27)17-12-16(23(5)15(17)4)19-21-14(3)18(28-19)20(25)24-10-8-7-9-11-24/h12-13,22H,6-11H2,1-5H3
InChIKeyZKZLBHNETBPHMS-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.47
Rot. Bonds6

About N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (PubChem CID 53114727) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
PubChem CID53114727
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC NameN-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1C
InChIInChI=1S/C20H30N4O3S2/c1-6-13(2)22-29(26,27)17-12-16(23(5)15(17)4)19-21-14(3)18(28-19)20(25)24-10-8-7-9-11-24/h12-13,22H,6-11H2,1-5H3
InChIKeyZKZLBHNETBPHMS-UHFFFAOYSA-N
XLogP3.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
CID 53114923
N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 95094193
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
2-[1,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrrol-2-yl]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 53115034
[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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The IUPAC name of N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (CID 53114727) is N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.
What is the SMILES notation for N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The canonical SMILES for N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is CCC(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1C.
What is the InChIKey of N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The InChIKey is ZKZLBHNETBPHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-6-13(2)22-29(26,27)17-12-16(23(5)15(17)4)19-21-14(3)18(28-19)20(25)24-10-8-7-9-11-24/h12-13,22H,6-11H2,1-5H3.
What are the key properties of N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide has a molecular weight of 438.62 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 53114727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).