benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate

C20H18Cl3N5O3S — CID 18726139

IUPACbenzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3N5O3S/c1-2-16(24-20(30)31-11-12-6-4-3-5-7-12)17(29)10-28-19(25-26-27-28)32-18-14(22)8-13(21)9-15(18)23/h3-9,16H,2,10-11H2,1H3,(H,24,30)
InChIKeyXICNNNVJTPXSTM-UHFFFAOYSA-N
MW514.82 g/mol
LogP5.06
Rot. Bonds9

About benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate

benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate (PubChem CID 18726139) has the molecular formula C20H18Cl3N5O3S and a molecular weight of 514.82 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
PubChem CID18726139
Molecular FormulaC20H18Cl3N5O3S
Molecular Weight514.82 g/mol
Exact Mass513.02
IUPAC Namebenzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3N5O3S/c1-2-16(24-20(30)31-11-12-6-4-3-5-7-12)17(29)10-28-19(25-26-27-28)32-18-14(22)8-13(21)9-15(18)23/h3-9,16H,2,10-11H2,1H3,(H,24,30)
InChIKeyXICNNNVJTPXSTM-UHFFFAOYSA-N
XLogP5.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726228
butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726310
S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
CID 18726380
benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18725908
benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726149
benzyl N-[1-[5-(3-tert-butylphenoxy)tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726151
5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
CID 18726071
3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
CID 18726026

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate (CID 18726139) is benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate is CCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate?
The InChIKey is XICNNNVJTPXSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N5O3S/c1-2-16(24-20(30)31-11-12-6-4-3-5-7-12)17(29)10-28-19(25-26-27-28)32-18-14(22)8-13(21)9-15(18)23/h3-9,16H,2,10-11H2,1H3,(H,24,30).
What are the key properties of benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate?
benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate has a molecular weight of 514.82 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate is sourced from PubChem (CID 18726139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).