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

C26H36N4O2S — CID 58994365

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)N3CCS(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H36N4O2S/c1-18-17-27-23(28-18)24(31)29-22-7-6-20(26(4,5)30-12-14-33(32)15-13-30)16-21(22)19-8-10-25(2,3)11-9-19/h6-8,16-17H,9-15H2,1-5H3,(H,27,28)(H,29,31)
InChIKeyBHIFHDCBAYWFSO-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.86
Rot. Bonds5

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58994365) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58994365
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)N3CCS(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H36N4O2S/c1-18-17-27-23(28-18)24(31)29-22-7-6-20(26(4,5)30-12-14-33(32)15-13-30)16-21(22)19-8-10-25(2,3)11-9-19/h6-8,16-17H,9-15H2,1-5H3,(H,27,28)(H,29,31)
InChIKeyBHIFHDCBAYWFSO-UHFFFAOYSA-N
XLogP4.86
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-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-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58994365) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C(C)(C)N3CCS(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is BHIFHDCBAYWFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-18-17-27-23(28-18)24(31)29-22-7-6-20(26(4,5)30-12-14-33(32)15-13-30)16-21(22)19-8-10-25(2,3)11-9-19/h6-8,16-17H,9-15H2,1-5H3,(H,27,28)(H,29,31).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 468.67 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).