N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C15H19N5OS — CID 71920455

IUPACN-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCCCC(NC(=O)C1SCCc2ccccc21)c1nn[nH]n1
InChIInChI=1S/C15H19N5OS/c1-2-5-12(14-17-19-20-18-14)16-15(21)13-11-7-4-3-6-10(11)8-9-22-13/h3-4,6-7,12-13H,2,5,8-9H2,1H3,(H,16,21)(H,17,18,19,20)
InChIKeyBISGVGCSZAPHLR-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.19
Rot. Bonds5

About N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 71920455) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID71920455
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC NameN-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCCCC(NC(=O)C1SCCc2ccccc21)c1nn[nH]n1
InChIInChI=1S/C15H19N5OS/c1-2-5-12(14-17-19-20-18-14)16-15(21)13-11-7-4-3-6-10(11)8-9-22-13/h3-4,6-7,12-13H,2,5,8-9H2,1H3,(H,16,21)(H,17,18,19,20)
InChIKeyBISGVGCSZAPHLR-UHFFFAOYSA-N
XLogP2.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1R)-1-(2H-tetrazol-5-yl)butyl]acetamide
CID 99814771
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
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-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
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-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119599956
N-[1-(2H-tetrazol-5-yl)butyl]-2-thiomorpholin-3-ylacetamide
CID 119940232

Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 71920455) is N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is CCCC(NC(=O)C1SCCc2ccccc21)c1nn[nH]n1.
What is the InChIKey of N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is BISGVGCSZAPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-2-5-12(14-17-19-20-18-14)16-15(21)13-11-7-4-3-6-10(11)8-9-22-13/h3-4,6-7,12-13H,2,5,8-9H2,1H3,(H,16,21)(H,17,18,19,20).
What are the key properties of N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 317.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 71920455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).