(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile

C19H21N3OS — CID 95967677

IUPAC(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
SMILESN#C[C@@H]1CN(C(=O)CCc2ccsc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c20-12-18-14-22(19(23)7-6-17-8-11-24-15-17)10-9-21(18)13-16-4-2-1-3-5-16/h1-5,8,11,15,18H,6-7,9-10,13-14H2/t18-/m1/s1
InChIKeyCGARDHPOWLURRH-GOSISDBHSA-N
MW339.46 g/mol
LogP2.92
Rot. Bonds5

About (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile

(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile (PubChem CID 95967677) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
PubChem CID95967677
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
SMILESN#C[C@@H]1CN(C(=O)CCc2ccsc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c20-12-18-14-22(19(23)7-6-17-8-11-24-15-17)10-9-21(18)13-16-4-2-1-3-5-16/h1-5,8,11,15,18H,6-7,9-10,13-14H2/t18-/m1/s1
InChIKeyCGARDHPOWLURRH-GOSISDBHSA-N
XLogP2.92
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-benzylmorpholin-4-yl]-3-thiophen-3-ylpropan-1-one
CID 25447592
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
CID 71875940
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
CID 95967687
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941
4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 70071903
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile?
The IUPAC name of (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile (CID 95967677) is (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile.
What is the SMILES notation for (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile?
The canonical SMILES for (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile is N#C[C@@H]1CN(C(=O)CCc2ccsc2)CCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile?
The InChIKey is CGARDHPOWLURRH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3OS/c20-12-18-14-22(19(23)7-6-17-8-11-24-15-17)10-9-21(18)13-16-4-2-1-3-5-16/h1-5,8,11,15,18H,6-7,9-10,13-14H2/t18-/m1/s1.
What are the key properties of (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile?
(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile has a molecular weight of 339.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 95967677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).