(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide

C19H25N3O2S — CID 97077388

IUPAC(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H25N3O2S/c1-12(2)19(24)22-10-6-5-8-15(22)17(23)21-18-14(11-20)13-7-3-4-9-16(13)25-18/h12,15H,3-10H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyYAOCXLVSOJOTNH-HNNXBMFYSA-N
MW359.50 g/mol
LogP3.47
Rot. Bonds3

About (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide (PubChem CID 97077388) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide
PubChem CID97077388
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H25N3O2S/c1-12(2)19(24)22-10-6-5-8-15(22)17(23)21-18-14(11-20)13-7-3-4-9-16(13)25-18/h12,15H,3-10H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyYAOCXLVSOJOTNH-HNNXBMFYSA-N
XLogP3.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide (CID 97077388) is (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide is CC(C)C(=O)N1CCCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide?
The InChIKey is YAOCXLVSOJOTNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12(2)19(24)22-10-6-5-8-15(22)17(23)21-18-14(11-20)13-7-3-4-9-16(13)25-18/h12,15H,3-10H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide?
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-methylpropanoyl)piperidine-2-carboxamide is sourced from PubChem (CID 97077388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).