[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C25H36N4O3S — CID 53068964

IUPAC[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)c(C)n3C)CC2C)c1
InChIInChI=1S/C25H36N4O3S/c1-18-9-11-28(12-10-18)33(31,32)24-16-23(26(5)21(24)4)25(30)27-13-14-29(20(3)17-27)22-8-6-7-19(2)15-22/h6-8,15-16,18,20H,9-14,17H2,1-5H3
InChIKeyYBQLBKDLLGEQNX-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.41
Rot. Bonds4

About [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 53068964) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID53068964
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)c(C)n3C)CC2C)c1
InChIInChI=1S/C25H36N4O3S/c1-18-9-11-28(12-10-18)33(31,32)24-16-23(26(5)21(24)4)25(30)27-13-14-29(20(3)17-27)22-8-6-7-19(2)15-22/h6-8,15-16,18,20H,9-14,17H2,1-5H3
InChIKeyYBQLBKDLLGEQNX-UHFFFAOYSA-N
XLogP3.41
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068623
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 53068736
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53059424
N-(2-chloro-4-methylphenyl)-1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53068968
(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 93065323
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
1-methyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]quinoxalin-2-one
CID 46364973
2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline
CID 92745933
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[1-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 46297905
2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole
CID 53104491
4-(2-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 23741901

Frequently Asked Questions

What is the IUPAC name of [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 53068964) is [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)c(C)n3C)CC2C)c1.
What is the InChIKey of [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is YBQLBKDLLGEQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-18-9-11-28(12-10-18)33(31,32)24-16-23(26(5)21(24)4)25(30)27-13-14-29(20(3)17-27)22-8-6-7-19(2)15-22/h6-8,15-16,18,20H,9-14,17H2,1-5H3.
What are the key properties of [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 472.66 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53068964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).