benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate

C27H29N5O5S — CID 71148025

IUPACbenzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2cccc(-c3ccccc3)c2)no1
InChIInChI=1S/C27H29N5O5S/c28-38(34,35)29-17-8-7-16-24(30-27(33)36-19-20-10-3-1-4-11-20)26-31-25(32-37-26)23-15-9-14-22(18-23)21-12-5-2-6-13-21/h1-6,9-15,18,24,29H,7-8,16-17,19H2,(H,30,33)(H2,28,34,35)/t24-/m0/s1
InChIKeyKPMYAIJVPXHJTP-DEOSSOPVSA-N
MW535.63 g/mol
LogP4.33
Rot. Bonds12

About benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 71148025) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
PubChem CID71148025
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Namebenzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2cccc(-c3ccccc3)c2)no1
InChIInChI=1S/C27H29N5O5S/c28-38(34,35)29-17-8-7-16-24(30-27(33)36-19-20-10-3-1-4-11-20)26-31-25(32-37-26)23-15-9-14-22(18-23)21-12-5-2-6-13-21/h1-6,9-15,18,24,29H,7-8,16-17,19H2,(H,30,33)(H2,28,34,35)/t24-/m0/s1
InChIKeyKPMYAIJVPXHJTP-DEOSSOPVSA-N
XLogP4.33
TPSA149.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 59028888
benzyl N-[(1S)-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217286
benzyl N-[(1S)-1-benzo[e][1,3]benzoxazol-2-yl-5-(sulfamoylamino)pentyl]carbamate
CID 143593021
benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432825
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398
benzyl N-[(1S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]carbamate
CID 69414207
benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028941
benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 143593118
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 42797778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate (CID 71148025) is benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2cccc(-c3ccccc3)c2)no1.
What is the InChIKey of benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is KPMYAIJVPXHJTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N5O5S/c28-38(34,35)29-17-8-7-16-24(30-27(33)36-19-20-10-3-1-4-11-20)26-31-25(32-37-26)23-15-9-14-22(18-23)21-12-5-2-6-13-21/h1-6,9-15,18,24,29H,7-8,16-17,19H2,(H,30,33)(H2,28,34,35)/t24-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 535.63 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[3-(3-phenylphenyl)-1,2,4-oxadiazol-5-yl]-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 71148025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).