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

C28H36N4O3S — CID 58994376

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H36N4O3S/c1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(17-23(24)20-9-11-27(2,3)12-10-20)28(4,5)19-32-13-15-36(34,35)16-14-32/h1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33)
InChIKeyIZRAPRINESKKHU-UHFFFAOYSA-N
MW508.69 g/mol
LogP4.24
Rot. Bonds6

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994376) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994376
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H36N4O3S/c1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(17-23(24)20-9-11-27(2,3)12-10-20)28(4,5)19-32-13-15-36(34,35)16-14-32/h1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33)
InChIKeyIZRAPRINESKKHU-UHFFFAOYSA-N
XLogP4.24
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994376) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is IZRAPRINESKKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(17-23(24)20-9-11-27(2,3)12-10-20)28(4,5)19-32-13-15-36(34,35)16-14-32/h1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 508.69 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).