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5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile

C31H36N4OS — CID 139438194

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC(C)C3)s2)cc1C#N
InChIInChI=1S/C31H36N4OS/c1-20(2)14-22-9-10-23(15-24(22)16-32)31-34-17-29(37-31)27-8-4-7-26-25(27)11-12-28(26)33-18-30(36)35-13-5-6-21(3)19-35/h4,7-10,15,17,20-21,28,33H,5-6,11-14,18-19H2,1-3H3/t21?,28-/m0/s1
InChIKeyNGPMLSWSMKIZDL-QVWGJOIVSA-N
MW512.72 g/mol
LogP6.38
Rot. Bonds7

About 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile

5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile (PubChem CID 139438194) has the molecular formula C31H36N4OS and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile
PubChem CID139438194
Molecular FormulaC31H36N4OS
Molecular Weight512.72 g/mol
Exact Mass512.26
IUPAC Name5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC(C)C3)s2)cc1C#N
InChIInChI=1S/C31H36N4OS/c1-20(2)14-22-9-10-23(15-24(22)16-32)31-34-17-29(37-31)27-8-4-7-26-25(27)11-12-28(26)33-18-30(36)35-13-5-6-21(3)19-35/h4,7-10,15,17,20-21,28,33H,5-6,11-14,18-19H2,1-3H3/t21?,28-/m0/s1
InChIKeyNGPMLSWSMKIZDL-QVWGJOIVSA-N
XLogP6.38
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?
The IUPAC name of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile (CID 139438194) is 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?
The canonical SMILES for 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile is CC(C)Cc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC(C)C3)s2)cc1C#N.
What is the InChIKey of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?
The InChIKey is NGPMLSWSMKIZDL-QVWGJOIVSA-N. The full InChI is InChI=1S/C31H36N4OS/c1-20(2)14-22-9-10-23(15-24(22)16-32)31-34-17-29(37-31)27-8-4-7-26-25(27)11-12-28(26)33-18-30(36)35-13-5-6-21(3)19-35/h4,7-10,15,17,20-21,28,33H,5-6,11-14,18-19H2,1-3H3/t21?,28-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?
5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile has a molecular weight of 512.72 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 139438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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