N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H27NOS — CID 98465292

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1csc2c1CCCCC2
InChIInChI=1S/C18H27NOS/c1-12-7-6-9-16(13(12)2)19-18(20)15-11-21-17-10-5-3-4-8-14(15)17/h11-13,16H,3-10H2,1-2H3,(H,19,20)/t12-,13+,16+/m1/s1
InChIKeyMIFJKEPQDQFLPH-WWGRRREGSA-N
MW305.49 g/mol
LogP4.57
Rot. Bonds2

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 98465292) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID98465292
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1csc2c1CCCCC2
InChIInChI=1S/C18H27NOS/c1-12-7-6-9-16(13(12)2)19-18(20)15-11-21-17-10-5-3-4-8-14(15)17/h11-13,16H,3-10H2,1-2H3,(H,19,20)/t12-,13+,16+/m1/s1
InChIKeyMIFJKEPQDQFLPH-WWGRRREGSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-methylbenzamide
CID 103863506
N-(2,3-dimethylcyclohexyl)-2-fluoro-3-methylbenzamide
CID 80718134
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
N-(2,3-dimethylcyclohexyl)thiophene-2-carboxamide
CID 4072672
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
CID 11919878
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
2-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119943682
3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692290
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
4-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119676181
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 98465292) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1csc2c1CCCCC2.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is MIFJKEPQDQFLPH-WWGRRREGSA-N. The full InChI is InChI=1S/C18H27NOS/c1-12-7-6-9-16(13(12)2)19-18(20)15-11-21-17-10-5-3-4-8-14(15)17/h11-13,16H,3-10H2,1-2H3,(H,19,20)/t12-,13+,16+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 305.49 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 98465292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).