benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate

C22H24ClN5O3 — CID 18726228

IUPACbenzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1CCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O3/c1-2-19(24-22(30)31-15-17-6-4-3-5-7-17)20(29)14-28-21(25-26-27-28)13-10-16-8-11-18(23)12-9-16/h3-9,11-12,19H,2,10,13-15H2,1H3,(H,24,30)
InChIKeyKYSLERBRKGNEEL-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.39
Rot. Bonds10

About benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate

benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate (PubChem CID 18726228) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
PubChem CID18726228
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Namebenzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1CCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN5O3/c1-2-19(24-22(30)31-15-17-6-4-3-5-7-17)20(29)14-28-21(25-26-27-28)13-10-16-8-11-18(23)12-9-16/h3-9,11-12,19H,2,10,13-15H2,1H3,(H,24,30)
InChIKeyKYSLERBRKGNEEL-UHFFFAOYSA-N
XLogP3.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726149
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726139
benzyl N-[2-oxo-1-[5-(4-propan-2-ylphenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726201
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 22614638
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 163815812
benzyl N-[1-[5-(3-tert-butylphenoxy)tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726151
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
5-(5-ethylsulfinyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285576
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate (CID 18726228) is benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate is CCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1CCc1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The InChIKey is KYSLERBRKGNEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-2-19(24-22(30)31-15-17-6-4-3-5-7-17)20(29)14-28-21(25-26-27-28)13-10-16-8-11-18(23)12-9-16/h3-9,11-12,19H,2,10,13-15H2,1H3,(H,24,30).
What are the key properties of benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate has a molecular weight of 441.92 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 18726228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).