4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

C21H25N5O4S2 — CID 24625350

IUPAC4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1C
InChIInChI=1S/C21H25N5O4S2/c1-14-15(2)31-21(25-6-4-5-7-25)18(14)20(28)24-8-10-26(11-9-24)32(29,30)16-12-17(19(22)27)23(3)13-16/h4-7,12-13H,8-11H2,1-3H3,(H2,22,27)
InChIKeyMCZSOFCPEUWDJF-UHFFFAOYSA-N
MW475.60 g/mol
LogP1.74
Rot. Bonds5

About 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 24625350) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID24625350
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1C
InChIInChI=1S/C21H25N5O4S2/c1-14-15(2)31-21(25-6-4-5-7-25)18(14)20(28)24-8-10-26(11-9-24)32(29,30)16-12-17(19(22)27)23(3)13-16/h4-7,12-13H,8-11H2,1-3H3,(H2,22,27)
InChIKeyMCZSOFCPEUWDJF-UHFFFAOYSA-N
XLogP1.74
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)methanone
CID 31306259
4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 24563506
1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563839
1-methyl-4-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563489
1-methyl-4-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 30291355
1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
CID 86992432
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 42931910
4-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 30863458
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119974812
1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563909
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63032539

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 24625350) is 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is Cc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1C.
What is the InChIKey of 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is MCZSOFCPEUWDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-14-15(2)31-21(25-6-4-5-7-25)18(14)20(28)24-8-10-26(11-9-24)32(29,30)16-12-17(19(22)27)23(3)13-16/h4-7,12-13H,8-11H2,1-3H3,(H2,22,27).
What are the key properties of 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 24625350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).