(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

C18H22N2O2S — CID 96561931

IUPAC(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESN#CCCN(C(=O)[C@H]1SCCc2ccccc21)C1CCOCC1
InChIInChI=1S/C18H22N2O2S/c19-9-3-10-20(15-6-11-22-12-7-15)18(21)17-16-5-2-1-4-14(16)8-13-23-17/h1-2,4-5,15,17H,3,6-8,10-13H2/t17-/m0/s1
InChIKeyQCVXLXHIYMBNTQ-KRWDZBQOSA-N
MW330.45 g/mol
LogP2.94
Rot. Bonds4

About (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 96561931) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID96561931
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESN#CCCN(C(=O)[C@H]1SCCc2ccccc21)C1CCOCC1
InChIInChI=1S/C18H22N2O2S/c19-9-3-10-20(15-6-11-22-12-7-15)18(21)17-16-5-2-1-4-14(16)8-13-23-17/h1-2,4-5,15,17H,3,6-8,10-13H2/t17-/m0/s1
InChIKeyQCVXLXHIYMBNTQ-KRWDZBQOSA-N
XLogP2.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
CID 124690858
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119532727
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
CID 124687576
(1R)-N-[(R)-cyano-[(3R)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 98848038
N-(2-cyanoethyl)-N-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56784305
(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
CID 125120913
N-(2-cyanoethyl)-N-(oxan-4-yl)-4-(phenylsulfamoyl)benzamide
CID 56534745
(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61157625
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 110003994
N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide
CID 56572728
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 96561931) is (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is N#CCCN(C(=O)[C@H]1SCCc2ccccc21)C1CCOCC1.
What is the InChIKey of (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is QCVXLXHIYMBNTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O2S/c19-9-3-10-20(15-6-11-22-12-7-15)18(21)17-16-5-2-1-4-14(16)8-13-23-17/h1-2,4-5,15,17H,3,6-8,10-13H2/t17-/m0/s1.
What are the key properties of (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 96561931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).