(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C16H13N5O2S — CID 94819284

IUPAC(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESO=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C16H13N5O2S/c22-16(14-9-24-15-7-2-1-6-13(15)23-14)18-11-4-3-5-12(8-11)21-10-17-19-20-21/h1-8,10,14H,9H2,(H,18,22)/t14-/m0/s1
InChIKeyZJJHVROAWREVFA-AWEZNQCLSA-N
MW339.38 g/mol
LogP2.15
Rot. Bonds3

About (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 94819284) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID94819284
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESO=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C16H13N5O2S/c22-16(14-9-24-15-7-2-1-6-13(15)23-14)18-11-4-3-5-12(8-11)21-10-17-19-20-21/h1-8,10,14H,9H2,(H,18,22)/t14-/m0/s1
InChIKeyZJJHVROAWREVFA-AWEZNQCLSA-N
XLogP2.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 43702817
1-cyclopentyl-3-[3-(tetrazol-1-yl)phenyl]urea
CID 47199011
2-amino-N-[3-(tetrazol-1-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119685776
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
2,2-diphenyl-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 7694180
4-methyl-N-[3-(tetrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 114422985
2-(3-oxo-1H-2-benzofuran-1-yl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 146022743
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953
2-amino-2-(oxan-4-yl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 120784046
(3S)-1-(oxan-4-yl)-N-[3-(tetrazol-1-yl)phenyl]piperidine-3-carboxamide
CID 25371663
N-[3-(5-methyltetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 131947377
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 94819284) is (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CSc2ccccc2O1.
What is the InChIKey of (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is ZJJHVROAWREVFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-16(14-9-24-15-7-2-1-6-13(15)23-14)18-11-4-3-5-12(8-11)21-10-17-19-20-21/h1-8,10,14H,9H2,(H,18,22)/t14-/m0/s1.
What are the key properties of (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 94819284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).