N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide

C17H24N2OS — CID 119532727

IUPACN-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCCCN(C(=O)C1SCCc2ccccc21)C1CCNC1
InChIInChI=1S/C17H24N2OS/c1-2-10-19(14-7-9-18-12-14)17(20)16-15-6-4-3-5-13(15)8-11-21-16/h3-6,14,16,18H,2,7-12H2,1H3
InChIKeyRAFSRFQCAUYCOB-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.62
Rot. Bonds4

About N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 119532727) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID119532727
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCCCN(C(=O)C1SCCc2ccccc21)C1CCNC1
InChIInChI=1S/C17H24N2OS/c1-2-10-19(14-7-9-18-12-14)17(20)16-15-6-4-3-5-13(15)8-11-21-16/h3-6,14,16,18H,2,7-12H2,1H3
InChIKeyRAFSRFQCAUYCOB-UHFFFAOYSA-N
XLogP2.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-piperidin-4-yl-N-propyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide;hydrochloride
CID 119825779
N-propyl-N-pyrrolidin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
CID 119531474
2-phenyl-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119532603
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
CID 124687576
(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 96561931
2-oxo-N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119532564
2-cyclopentyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 68918145
N-(2,3-dihydro-1H-inden-1-yl)-N-propylpyrrolidin-3-amine
CID 55203622
3-methyl-3-phenyl-N-propyl-N-pyrrolidin-3-ylbutanamide
CID 119532226
2-phenyl-N-propyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 120607586
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 120557222

Frequently Asked Questions

What is the IUPAC name of N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 119532727) is N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide is CCCN(C(=O)C1SCCc2ccccc21)C1CCNC1.
What is the InChIKey of N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is RAFSRFQCAUYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-10-19(14-7-9-18-12-14)17(20)16-15-6-4-3-5-13(15)8-11-21-16/h3-6,14,16,18H,2,7-12H2,1H3.
What are the key properties of N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 304.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 119532727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).