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

C24H29N5O3S — CID 24874764

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H29N5O3S/c1-24(2)7-5-18(6-8-24)20-13-17(16-29-9-11-33(31,32)12-10-29)3-4-21(20)28-23(30)22-26-15-19(14-25)27-22/h3-5,13,15H,6-12,16H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyDCGNDOBYWIGCPJ-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.36
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874764) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874764
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H29N5O3S/c1-24(2)7-5-18(6-8-24)20-13-17(16-29-9-11-33(31,32)12-10-29)3-4-21(20)28-23(30)22-26-15-19(14-25)27-22/h3-5,13,15H,6-12,16H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyDCGNDOBYWIGCPJ-UHFFFAOYSA-N
XLogP3.36
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide (CID 24874764) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(CN3CCS(=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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is DCGNDOBYWIGCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-24(2)7-5-18(6-8-24)20-13-17(16-29-9-11-33(31,32)12-10-29)3-4-21(20)28-23(30)22-26-15-19(14-25)27-22/h3-5,13,15H,6-12,16H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 3.36, 5 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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).