1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea

C17H24N4O4S — CID 9190810

IUPAC1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea
SMILESCCCNC(=O)N[C@H](c1nnc(S(=O)(=O)Cc2ccccc2)o1)C(C)C
InChIInChI=1S/C17H24N4O4S/c1-4-10-18-16(22)19-14(12(2)3)15-20-21-17(25-15)26(23,24)11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyVEZMCJSRGBUHIX-AWEZNQCLSA-N
MW380.47 g/mol
LogP2.45
Rot. Bonds8

About 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea

1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea (PubChem CID 9190810) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea
PubChem CID9190810
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea
SMILESCCCNC(=O)N[C@H](c1nnc(S(=O)(=O)Cc2ccccc2)o1)C(C)C
InChIInChI=1S/C17H24N4O4S/c1-4-10-18-16(22)19-14(12(2)3)15-20-21-17(25-15)26(23,24)11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyVEZMCJSRGBUHIX-AWEZNQCLSA-N
XLogP2.45
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea
CID 9190871
N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 9190784
1-[(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-propylurea
CID 9189459
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 9190869
3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide
CID 9190867
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]pentanamide
CID 9190828
N-[2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-methylpropanamide
CID 9190069
2-benzylsulfonyl-5-methyl-1,3,4-oxadiazole
CID 167434648
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]ethanesulfonamide
CID 9190819
1-[[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propylurea
CID 9189834
2-chloro-N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]acetamide
CID 9185725
tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 51436273

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea?
The IUPAC name of 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea (CID 9190810) is 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea.
What is the SMILES notation for 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea?
The canonical SMILES for 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea is CCCNC(=O)N[C@H](c1nnc(S(=O)(=O)Cc2ccccc2)o1)C(C)C.
What is the InChIKey of 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea?
The InChIKey is VEZMCJSRGBUHIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-4-10-18-16(22)19-14(12(2)3)15-20-21-17(25-15)26(23,24)11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea?
1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea has a molecular weight of 380.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea is sourced from PubChem (CID 9190810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).