N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C17H20N4OS — CID 71994790

IUPACN-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCCc1nncn1C1CC1)C1SCCc2ccccc21
InChIInChI=1S/C17H20N4OS/c22-17(16-14-4-2-1-3-12(14)8-10-23-16)18-9-7-15-20-19-11-21(15)13-5-6-13/h1-4,11,13,16H,5-10H2,(H,18,22)
InChIKeyJQPUWPRADZISOX-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.30
Rot. Bonds5

About N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 71994790) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID71994790
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCCc1nncn1C1CC1)C1SCCc2ccccc21
InChIInChI=1S/C17H20N4OS/c22-17(16-14-4-2-1-3-12(14)8-10-23-16)18-9-7-15-20-19-11-21(15)13-5-6-13/h1-4,11,13,16H,5-10H2,(H,18,22)
InChIKeyJQPUWPRADZISOX-UHFFFAOYSA-N
XLogP2.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide with MolForge

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Related Compounds

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-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470364
(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 99585972
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
CID 119481987
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
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 71994790) is N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NCCc1nncn1C1CC1)C1SCCc2ccccc21.
What is the InChIKey of N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is JQPUWPRADZISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c22-17(16-14-4-2-1-3-12(14)8-10-23-16)18-9-7-15-20-19-11-21(15)13-5-6-13/h1-4,11,13,16H,5-10H2,(H,18,22).
What are the key properties of N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 71994790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).