benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate

C20H20N6O5S — CID 18726208

IUPACbenzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H20N6O5S/c1-2-17(21-20(28)31-13-14-6-4-3-5-7-14)18(27)12-25-23-19(22-24-25)32-16-10-8-15(9-11-16)26(29)30/h3-11,17H,2,12-13H2,1H3,(H,21,28)
InChIKeyDJKLYVKELCZOBE-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.01
Rot. Bonds10

About benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate

benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate (PubChem CID 18726208) has the molecular formula C20H20N6O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
PubChem CID18726208
Molecular FormulaC20H20N6O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Namebenzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H20N6O5S/c1-2-17(21-20(28)31-13-14-6-4-3-5-7-14)18(27)12-25-23-19(22-24-25)32-16-10-8-15(9-11-16)26(29)30/h3-11,17H,2,12-13H2,1H3,(H,21,28)
InChIKeyDJKLYVKELCZOBE-UHFFFAOYSA-N
XLogP3.01
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
CID 22473026
benzyl N-[2-oxo-1-[5-(4-propan-2-ylphenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726201
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[1-[5-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726196
benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159137107
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate (CID 18726208) is benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate is CCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
The InChIKey is DJKLYVKELCZOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S/c1-2-17(21-20(28)31-13-14-6-4-3-5-7-14)18(27)12-25-23-19(22-24-25)32-16-10-8-15(9-11-16)26(29)30/h3-11,17H,2,12-13H2,1H3,(H,21,28).
What are the key properties of benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate?
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate has a molecular weight of 456.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 18726208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).