5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide

C33H47N7O3S — CID 71157229

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1CC(NCCN2CCN(C)CC2)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC(C)S1(=O)=O
InChIInChI=1S/C33H47N7O3S/c1-23-19-33(20-24(2)44(23,42)43,36-12-13-40-16-14-39(5)15-17-40)26-6-7-29(38-31(41)30-35-22-27(21-34)37-30)28(18-26)25-8-10-32(3,4)11-9-25/h6-8,18,22-24,36H,9-17,19-20H2,1-5H3,(H,35,37)(H,38,41)
InChIKeyPDMKCFXJGZRTKP-UHFFFAOYSA-N
MW621.85 g/mol
LogP4.15
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 71157229) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID71157229
Molecular FormulaC33H47N7O3S
Molecular Weight621.85 g/mol
Exact Mass621.35
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1CC(NCCN2CCN(C)CC2)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC(C)S1(=O)=O
InChIInChI=1S/C33H47N7O3S/c1-23-19-33(20-24(2)44(23,42)43,36-12-13-40-16-14-39(5)15-17-40)26-6-7-29(38-31(41)30-35-22-27(21-34)37-30)28(18-26)25-8-10-32(3,4)11-9-25/h6-8,18,22-24,36H,9-17,19-20H2,1-5H3,(H,35,37)(H,38,41)
InChIKeyPDMKCFXJGZRTKP-UHFFFAOYSA-N
XLogP4.15
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.85
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 71157229) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide is CC1CC(NCCN2CCN(C)CC2)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC(C)S1(=O)=O.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is PDMKCFXJGZRTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3S/c1-23-19-33(20-24(2)44(23,42)43,36-12-13-40-16-14-39(5)15-17-40)26-6-7-29(38-31(41)30-35-22-27(21-34)37-30)28(18-26)25-8-10-32(3,4)11-9-25/h6-8,18,22-24,36H,9-17,19-20H2,1-5H3,(H,35,37)(H,38,41).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 621.85 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71157229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).