4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

C20H31N5O2S — CID 95112239

IUPAC4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCC[C@]1(N2CCN(C(=O)Nc3ccc(SC)cc3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C20H31N5O2S/c1-4-20(9-10-24(15-20)18(26)21-2)25-13-11-23(12-14-25)19(27)22-16-5-7-17(28-3)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,21,26)(H,22,27)/t20-/m0/s1
InChIKeyZWVGMKGCTNIBFR-FQEVSTJZSA-N
MW405.57 g/mol
LogP2.75
Rot. Bonds4

About 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 95112239) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID95112239
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCC[C@]1(N2CCN(C(=O)Nc3ccc(SC)cc3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C20H31N5O2S/c1-4-20(9-10-24(15-20)18(26)21-2)25-13-11-23(12-14-25)19(27)22-16-5-7-17(28-3)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,21,26)(H,22,27)/t20-/m0/s1
InChIKeyZWVGMKGCTNIBFR-FQEVSTJZSA-N
XLogP2.75
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide
CID 95112229
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 53194172
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 91925147
1-N-methyl-4-N-(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 23990210
4-ethyl-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63125610
3-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964911
4-[(3-methyl-2-pyridinyl)methyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 72868148
3-hydroxy-3-methyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 103727848
4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 18094225
2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618401
4-ethyl-1-(4-methylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 63125324
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (CID 95112239) is 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is CC[C@]1(N2CCN(C(=O)Nc3ccc(SC)cc3)CC2)CCN(C(=O)NC)C1.
What is the InChIKey of 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is ZWVGMKGCTNIBFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-4-20(9-10-24(15-20)18(26)21-2)25-13-11-23(12-14-25)19(27)22-16-5-7-17(28-3)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,21,26)(H,22,27)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?
4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-ethyl-1-(methylcarbamoyl)pyrrolidin-3-yl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 95112239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).