(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone

C20H25N3O2S — CID 110815727

IUPAC(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
SMILESCSc1ccc(C(=O)N2CCN(C(=O)c3cc(C)n(C)c3C)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-14-13-18(15(2)21(14)3)20(25)23-11-9-22(10-12-23)19(24)16-5-7-17(26-4)8-6-16/h5-8,13H,9-12H2,1-4H3
InChIKeyQXUJMVSPZJJQIG-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.96
Rot. Bonds3

About (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone

(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 110815727) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID110815727
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
SMILESCSc1ccc(C(=O)N2CCN(C(=O)c3cc(C)n(C)c3C)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-14-13-18(15(2)21(14)3)20(25)23-11-9-22(10-12-23)19(24)16-5-7-17(26-4)8-6-16/h5-8,13H,9-12H2,1-4H3
InChIKeyQXUJMVSPZJJQIG-UHFFFAOYSA-N
XLogP2.96
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816506
1H-pyrrol-3-yl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815480
(3-fluoro-4-methoxyphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815008
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
(2,4-difluorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815315
(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808039
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
(2-chlorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802824
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 9183186

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone (CID 110815727) is (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone is CSc1ccc(C(=O)N2CCN(C(=O)c3cc(C)n(C)c3C)CC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is QXUJMVSPZJJQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14-13-18(15(2)21(14)3)20(25)23-11-9-22(10-12-23)19(24)16-5-7-17(26-4)8-6-16/h5-8,13H,9-12H2,1-4H3.
What are the key properties of (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone?
(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 371.51 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110815727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).