N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide

C19H25ClN6O3 — CID 123409227

IUPACN-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
SMILESCC(NC(=O)C1CCN1C(=O)C(O)C(C)(C)C)c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C19H25ClN6O3/c1-11(13-9-12(20)5-6-14(13)26-10-21-23-24-26)22-17(28)15-7-8-25(15)18(29)16(27)19(2,3)4/h5-6,9-11,15-16,27H,7-8H2,1-4H3,(H,22,28)
InChIKeyVDZZWNPWUSEGBL-UHFFFAOYSA-N
MW420.90 g/mol
LogP1.50
Rot. Bonds5

About N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide

N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide (PubChem CID 123409227) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
PubChem CID123409227
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC NameN-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
SMILESCC(NC(=O)C1CCN1C(=O)C(O)C(C)(C)C)c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C19H25ClN6O3/c1-11(13-9-12(20)5-6-14(13)26-10-21-23-24-26)22-17(28)15-7-8-25(15)18(29)16(27)19(2,3)4/h5-6,9-11,15-16,27H,7-8H2,1-4H3,(H,22,28)
InChIKeyVDZZWNPWUSEGBL-UHFFFAOYSA-N
XLogP1.50
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 73335998
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
N-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 46547369
(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide
CID 91507079
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 52597486
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 52597487
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidine-3-carboxamide
CID 140545256
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidin-3-yl]propan-1-one
CID 58287723

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide?
The IUPAC name of N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide (CID 123409227) is N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide.
What is the SMILES notation for N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide?
The canonical SMILES for N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide is CC(NC(=O)C1CCN1C(=O)C(O)C(C)(C)C)c1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide?
The InChIKey is VDZZWNPWUSEGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O3/c1-11(13-9-12(20)5-6-14(13)26-10-21-23-24-26)22-17(28)15-7-8-25(15)18(29)16(27)19(2,3)4/h5-6,9-11,15-16,27H,7-8H2,1-4H3,(H,22,28).
What are the key properties of N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide?
N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide is sourced from PubChem (CID 123409227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).