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

C17H23NO2S — CID 111470364

IUPACN-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCC1CCCC(O)C1)C1SCCc2ccccc21
InChIInChI=1S/C17H23NO2S/c19-14-6-3-4-12(10-14)11-18-17(20)16-15-7-2-1-5-13(15)8-9-21-16/h1-2,5,7,12,14,16,19H,3-4,6,8-11H2,(H,18,20)
InChIKeyIBLOZIZTMIDWCI-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.68
Rot. Bonds3

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

N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 111470364) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID111470364
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCC1CCCC(O)C1)C1SCCc2ccccc21
InChIInChI=1S/C17H23NO2S/c19-14-6-3-4-12(10-14)11-18-17(20)16-15-7-2-1-5-13(15)8-9-21-16/h1-2,5,7,12,14,16,19H,3-4,6,8-11H2,(H,18,20)
InChIKeyIBLOZIZTMIDWCI-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-[(3-hydroxycyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106120154
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[(3-hydroxycyclohexyl)methyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 106135230
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-[(3-hydroxycyclohexyl)methyl]thiolane-2-carboxamide
CID 103712034
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 111470364) is N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NCC1CCCC(O)C1)C1SCCc2ccccc21.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is IBLOZIZTMIDWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-14-6-3-4-12(10-14)11-18-17(20)16-15-7-2-1-5-13(15)8-9-21-16/h1-2,5,7,12,14,16,19H,3-4,6,8-11H2,(H,18,20).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 111470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).