5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol

C27H39N5O3S — CID 144717150

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol
SMILESCC(C)(O)C[C@H](CS)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)n1.CCCO
InChIInChI=1S/C24H31N5O2S.C3H8O/c1-23(2)9-7-15(8-10-23)20-19(29-22(30)21-26-13-17(12-25)27-21)6-5-18(28-20)16(14-32)11-24(3,4)31;1-2-3-4/h5-7,13,16,31-32H,8-11,14H2,1-4H3,(H,26,27)(H,29,30);4H,2-3H2,1H3/t16-;/m1./s1
InChIKeyHOKYWTRFIVENOC-PKLMIRHRSA-N
MW513.71 g/mol
LogP5.09
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol (PubChem CID 144717150) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol
PubChem CID144717150
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol
SMILESCC(C)(O)C[C@H](CS)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)n1.CCCO
InChIInChI=1S/C24H31N5O2S.C3H8O/c1-23(2)9-7-15(8-10-23)20-19(29-22(30)21-26-13-17(12-25)27-21)6-5-18(28-20)16(14-32)11-24(3,4)31;1-2-3-4/h5-7,13,16,31-32H,8-11,14H2,1-4H3,(H,26,27)(H,29,30);4H,2-3H2,1H3/t16-;/m1./s1
InChIKeyHOKYWTRFIVENOC-PKLMIRHRSA-N
XLogP5.09
TPSA134.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol (CID 144717150) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol is CC(C)(O)C[C@H](CS)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)n1.CCCO.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol?
The InChIKey is HOKYWTRFIVENOC-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H31N5O2S.C3H8O/c1-23(2)9-7-15(8-10-23)20-19(29-22(30)21-26-13-17(12-25)27-21)6-5-18(28-20)16(14-32)11-24(3,4)31;1-2-3-4/h5-7,13,16,31-32H,8-11,14H2,1-4H3,(H,26,27)(H,29,30);4H,2-3H2,1H3/t16-;/m1./s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol has a molecular weight of 513.71 g/mol, XLogP of 5.09, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S)-4-hydroxy-4-methyl-1-sulfanylpentan-2-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;propan-1-ol is sourced from PubChem (CID 144717150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).