(2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile

C17H24N4OS — CID 95587212

IUPAC(2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCc1nc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cs1
InChIInChI=1S/C17H24N4OS/c1-13-19-15(12-23-13)17(22)21-9-7-20(8-10-21)16(11-18)14-5-3-2-4-6-14/h12,14,16H,2-10H2,1H3/t16-/m1/s1
InChIKeyRYWVQOAJBXYTLZ-MRXNPFEDSA-N
MW332.47 g/mol
LogP2.68
Rot. Bonds3

About (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile

(2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 95587212) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID95587212
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCc1nc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cs1
InChIInChI=1S/C17H24N4OS/c1-13-19-15(12-23-13)17(22)21-9-7-20(8-10-21)16(11-18)14-5-3-2-4-6-14/h12,14,16H,2-10H2,1H3/t16-/m1/s1
InChIKeyRYWVQOAJBXYTLZ-MRXNPFEDSA-N
XLogP2.68
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Isopropyl-piperazin-1-yl)-(2-piperidin-1-ylmethyl-thiazol-4-yl)-methanone
CID 11573599
N-methyl-N-(4-methylcyclohexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 53544547
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]cyclohexane-1-carbonitrile
CID 56819721
1,3,3a,4,5,6,7,7a-Octahydroisoindol-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone
CID 71924110
2-Isopropyl-N-{[1-(4-methylpiperazin-1-YL)cyclopentyl]methyl}-1,3-thiazole-4-carboxamide
CID 91828992
2-Azabicyclo[2.2.1]heptan-2-yl-(2-methyl-1,3-thiazol-4-yl)methanone
CID 132283221
[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 164642437
[2-[4-(Trifluoromethyl)cyclohexyl]-1,3-thiazol-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 59295474
(4-Ethylpiperidin-1-yl)-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 68260730
(4-Methylpiperidin-1-yl)-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 89616600
[2-[1-(Trifluoromethyl)cyclohexyl]-1,3-thiazol-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 140530768
(2-Methyl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 122269506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile (CID 95587212) is (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile is Cc1nc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cs1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is RYWVQOAJBXYTLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13-19-15(12-23-13)17(22)21-9-7-20(8-10-21)16(11-18)14-5-3-2-4-6-14/h12,14,16H,2-10H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile?
(2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 332.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 95587212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).