(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride

C12H14Cl2N6O2 — CID 66755297

IUPAC(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCON1
InChIInChI=1S/C12H13ClN6O2.ClH/c13-9-1-2-11(19-7-15-17-18-19)8(5-9)6-14-12(20)10-3-4-21-16-10;/h1-2,5,7,10,16H,3-4,6H2,(H,14,20);1H/t10-;/m0./s1
InChIKeyWRDITQSOUCBDBI-PPHPATTJSA-N
MW345.19 g/mol
LogP0.65
Rot. Bonds4

About (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride (PubChem CID 66755297) has the molecular formula C12H14Cl2N6O2 and a molecular weight of 345.19 g/mol. Its IUPAC name is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
PubChem CID66755297
Molecular FormulaC12H14Cl2N6O2
Molecular Weight345.19 g/mol
Exact Mass344.06
IUPAC Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCON1
InChIInChI=1S/C12H13ClN6O2.ClH/c13-9-1-2-11(19-7-15-17-18-19)8(5-9)6-14-12(20)10-3-4-21-16-10;/h1-2,5,7,10,16H,3-4,6H2,(H,14,20);1H/t10-;/m0./s1
InChIKeyWRDITQSOUCBDBI-PPHPATTJSA-N
XLogP0.65
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-1,2-oxazolidine-3-carboxamide
CID 140545232
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidine-3-carboxamide
CID 140545256
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017500
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154106
(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154412
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
CID 140545245
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate
CID 44548240
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride (CID 66755297) is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride is Cl.O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCON1.
What is the InChIKey of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride?
The InChIKey is WRDITQSOUCBDBI-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13ClN6O2.ClH/c13-9-1-2-11(19-7-15-17-18-19)8(5-9)6-14-12(20)10-3-4-21-16-10;/h1-2,5,7,10,16H,3-4,6H2,(H,14,20);1H/t10-;/m0./s1.
What are the key properties of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride?
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride has a molecular weight of 345.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 66755297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).