(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H30N4O2S — CID 51932666

IUPAC(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2C[C@@H](C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1
InChIInChI=1S/C20H30N4O2S/c1-22-10-12-23(13-11-22)9-3-8-21-20(26)16-14-19(25)24(15-16)17-4-6-18(27-2)7-5-17/h4-7,16H,3,8-15H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyAKZSNEMYJAEVPH-INIZCTEOSA-N
MW390.55 g/mol
LogP1.52
Rot. Bonds7

About (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51932666) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51932666
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2C[C@@H](C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1
InChIInChI=1S/C20H30N4O2S/c1-22-10-12-23(13-11-22)9-3-8-21-20(26)16-14-19(25)24(15-16)17-4-6-18(27-2)7-5-17/h4-7,16H,3,8-15H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyAKZSNEMYJAEVPH-INIZCTEOSA-N
XLogP1.52
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylphenyl)-N-(4-morpholin-4-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55742273
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
(3R)-1-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2294283
(3S)-1-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2294281
1-(4-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55717870
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119642525
N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46599827
1-(3-chloro-4-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 5072256
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
(3S)-1-(3-methoxyphenyl)-5-oxo-N-(3-piperidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 51933605

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 51932666) is (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2C[C@@H](C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AKZSNEMYJAEVPH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-22-10-12-23(13-11-22)9-3-8-21-20(26)16-14-19(25)24(15-16)17-4-6-18(27-2)7-5-17/h4-7,16H,3,8-15H2,1-2H3,(H,21,26)/t16-/m0/s1.
What are the key properties of (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51932666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).