4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide

C28H38N4O2S — CID 130349135

IUPAC4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)C(C)(C)C3)ccc2NC(=O)C2NC=C(C#N)N2)CC1
InChIInChI=1S/C28H38N4O2S/c1-26(2)11-9-18(10-12-26)22-13-19(20-14-27(3,4)35(34)28(5,6)15-20)7-8-23(22)32-25(33)24-30-17-21(16-29)31-24/h7-9,13,17,20,24,30-31H,10-12,14-15H2,1-6H3,(H,32,33)
InChIKeyITYHMWDTMBFIMH-UHFFFAOYSA-N
MW494.71 g/mol
LogP5.29
Rot. Bonds4

About 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide

4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide (PubChem CID 130349135) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide
PubChem CID130349135
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)C(C)(C)C3)ccc2NC(=O)C2NC=C(C#N)N2)CC1
InChIInChI=1S/C28H38N4O2S/c1-26(2)11-9-18(10-12-26)22-13-19(20-14-27(3,4)35(34)28(5,6)15-20)7-8-23(22)32-25(33)24-30-17-21(16-29)31-24/h7-9,13,17,20,24,30-31H,10-12,14-15H2,1-6H3,(H,32,33)
InChIKeyITYHMWDTMBFIMH-UHFFFAOYSA-N
XLogP5.29
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 134172156
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
CID 143794772
4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid
CID 86291882
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
CID 58993774
4-cyano-N-[6-(4,4-dimethylcyclohexen-1-yl)-2-(2-ethyl-2,6,6-trimethyloxan-4-yl)-1,2-dihydropyridin-5-yl]-2,3-dihydro-1H-imidazole-2-carboxamide
CID 166734309
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 158302499
4-[4-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 163749671
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386971
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 168899547
5-cyano-N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
CID 24785129
[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
CID 147558519

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide (CID 130349135) is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)C(C)(C)C3)ccc2NC(=O)C2NC=C(C#N)N2)CC1.
What is the InChIKey of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide?
The InChIKey is ITYHMWDTMBFIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-26(2)11-9-18(10-12-26)22-13-19(20-14-27(3,4)35(34)28(5,6)15-20)7-8-23(22)32-25(33)24-30-17-21(16-29)31-24/h7-9,13,17,20,24,30-31H,10-12,14-15H2,1-6H3,(H,32,33).
What are the key properties of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide?
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide has a molecular weight of 494.71 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1-oxothian-4-yl)phenyl]-2,3-dihydro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 130349135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).