(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C19H18N2O2S — CID 96563405

IUPAC(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESN#CCOc1cccc(CNC(=O)[C@@H]2SCCc3ccccc32)c1
InChIInChI=1S/C19H18N2O2S/c20-9-10-23-16-6-3-4-14(12-16)13-21-19(22)18-17-7-2-1-5-15(17)8-11-24-18/h1-7,12,18H,8,10-11,13H2,(H,21,22)/t18-/m1/s1
InChIKeyZKPNWBSRUVQFCK-GOSISDBHSA-N
MW338.43 g/mol
LogP3.24
Rot. Bonds5

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

(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 96563405) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID96563405
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESN#CCOc1cccc(CNC(=O)[C@@H]2SCCc3ccccc32)c1
InChIInChI=1S/C19H18N2O2S/c20-9-10-23-16-6-3-4-14(12-16)13-21-19(22)18-17-7-2-1-5-15(17)8-11-24-18/h1-7,12,18H,8,10-11,13H2,(H,21,22)/t18-/m1/s1
InChIKeyZKPNWBSRUVQFCK-GOSISDBHSA-N
XLogP3.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-N-[[3-(cyanomethoxy)phenyl]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

2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 103902231
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
N-[[3-(cyanomethoxy)phenyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 71990098
(7S)-N-[[3-(cyanomethoxy)phenyl]methyl]-3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 97339643
2-[3-(2,3-dihydro-1H-inden-1-ylamino)phenoxy]acetonitrile
CID 43721237
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
CID 43791650
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111478151
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714
N-[(3-cyanophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64891483

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 96563405) is (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is N#CCOc1cccc(CNC(=O)[C@@H]2SCCc3ccccc32)c1.
What is the InChIKey of (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is ZKPNWBSRUVQFCK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18N2O2S/c20-9-10-23-16-6-3-4-14(12-16)13-21-19(22)18-17-7-2-1-5-15(17)8-11-24-18/h1-7,12,18H,8,10-11,13H2,(H,21,22)/t18-/m1/s1.
What are the key properties of (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 96563405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).