N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

C18H25NO2S — CID 110003994

IUPACN-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCN(CC1CCCCC1O)C(=O)C1SCCc2ccccc21
InChIInChI=1S/C18H25NO2S/c1-19(12-14-7-3-5-9-16(14)20)18(21)17-15-8-4-2-6-13(15)10-11-22-17/h2,4,6,8,14,16-17,20H,3,5,7,9-12H2,1H3
InChIKeyJUJBCRWWQKKSJE-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.03
Rot. Bonds3

About N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 110003994) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID110003994
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCN(CC1CCCCC1O)C(=O)C1SCCc2ccccc21
InChIInChI=1S/C18H25NO2S/c1-19(12-14-7-3-5-9-16(14)20)18(21)17-15-8-4-2-6-13(15)10-11-22-17/h2,4,6,8,14,16-17,20H,3,5,7,9-12H2,1H3
InChIKeyJUJBCRWWQKKSJE-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
CID 124687576
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995254
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012775
N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995052
(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
CID 125120913
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
CID 124690858
(2S)-1-acetyl-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 110003645
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119532727
2-acetyl-N-[(2-hydroxycyclopentyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 109399971
3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124868267

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 110003994) is N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is CN(CC1CCCCC1O)C(=O)C1SCCc2ccccc21.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is JUJBCRWWQKKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-19(12-14-7-3-5-9-16(14)20)18(21)17-15-8-4-2-6-13(15)10-11-22-17/h2,4,6,8,14,16-17,20H,3,5,7,9-12H2,1H3.
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 110003994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).