1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide

C22H23N5O3S2 — CID 52731849

IUPAC1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1
InChIInChI=1S/C22H23N5O3S2/c1-26-14-16(32(29,30)27-9-3-2-4-10-27)13-19(26)22(28)23-15-7-8-17-18(12-15)25-21(24-17)20-6-5-11-31-20/h5-8,11-14H,2-4,9-10H2,1H3,(H,23,28)(H,24,25)
InChIKeyVSFSVKPPHLDSEN-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.06
Rot. Bonds5

About 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide

1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide (PubChem CID 52731849) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide
PubChem CID52731849
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1
InChIInChI=1S/C22H23N5O3S2/c1-26-14-16(32(29,30)27-9-3-2-4-10-27)13-19(26)22(28)23-15-7-8-17-18(12-15)25-21(24-17)20-6-5-11-31-20/h5-8,11-14H,2-4,9-10H2,1H3,(H,23,28)(H,24,25)
InChIKeyVSFSVKPPHLDSEN-UHFFFAOYSA-N
XLogP4.06
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
CID 60587312
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
3-methylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)propanamide
CID 60612606
[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55630348
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)piperidine-3-carboxamide
CID 60563323
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
1-methyl-N-[3-(propanoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55573958
[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 31842656

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide (CID 52731849) is 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1.
What is the InChIKey of 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide?
The InChIKey is VSFSVKPPHLDSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-26-14-16(32(29,30)27-9-3-2-4-10-27)13-19(26)22(28)23-15-7-8-17-18(12-15)25-21(24-17)20-6-5-11-31-20/h5-8,11-14H,2-4,9-10H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide?
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 52731849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).