5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide

C25H31N5O3S — CID 24874678

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CCN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H31N5O3S/c1-25(2)8-5-19(6-9-25)21-15-18(7-10-30-11-13-34(32,33)14-12-30)3-4-22(21)29-24(31)23-27-17-20(16-26)28-23/h3-5,15,17H,6-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyPMTCXUBGSXGWKH-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.40
Rot. Bonds6

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874678) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874678
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CCN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H31N5O3S/c1-25(2)8-5-19(6-9-25)21-15-18(7-10-30-11-13-34(32,33)14-12-30)3-4-22(21)29-24(31)23-27-17-20(16-26)28-23/h3-5,15,17H,6-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyPMTCXUBGSXGWKH-UHFFFAOYSA-N
XLogP3.40
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide (CID 24874678) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(CCN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is PMTCXUBGSXGWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-25(2)8-5-19(6-9-25)21-15-18(7-10-30-11-13-34(32,33)14-12-30)3-4-22(21)29-24(31)23-27-17-20(16-26)28-23/h3-5,15,17H,6-14H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).