N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide

C22H26N2O2S — CID 3558177

IUPACN-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2cccs2)C1C
InChIInChI=1S/C22H26N2O2S/c1-14-7-5-11-19(15(14)2)23-21(25)20-17-9-3-4-10-18(17)22(26)24(20)13-16-8-6-12-27-16/h3-4,6,8-10,12,14-15,19-20H,5,7,11,13H2,1-2H3,(H,23,25)
InChIKeyGBUAIQSYTFUVOO-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.39
Rot. Bonds4

About N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide

N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 3558177) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID3558177
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2cccs2)C1C
InChIInChI=1S/C22H26N2O2S/c1-14-7-5-11-19(15(14)2)23-21(25)20-17-9-3-4-10-18(17)22(26)24(20)13-16-8-6-12-27-16/h3-4,6,8-10,12,14-15,19-20H,5,7,11,13H2,1-2H3,(H,23,25)
InChIKeyGBUAIQSYTFUVOO-UHFFFAOYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide (CID 3558177) is N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide is CC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2cccs2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is GBUAIQSYTFUVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14-7-5-11-19(15(14)2)23-21(25)20-17-9-3-4-10-18(17)22(26)24(20)13-16-8-6-12-27-16/h3-4,6,8-10,12,14-15,19-20H,5,7,11,13H2,1-2H3,(H,23,25).
What are the key properties of N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide?
N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 3558177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).