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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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).