1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea

C24H30N4O5S — CID 42797916

IUPAC1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea
SMILESCCC(C)C(NC(=O)Nc1ccc(SC)cc1)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C24H30N4O5S/c1-7-14(2)20(26-24(29)25-16-8-10-17(34-6)11-9-16)23-27-22(28-33-23)15-12-18(30-3)21(32-5)19(13-15)31-4/h8-14,20H,7H2,1-6H3,(H2,25,26,29)
InChIKeyCNNRDFIKNJMJOL-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.39
Rot. Bonds10

About 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea

1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea (PubChem CID 42797916) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea
PubChem CID42797916
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea
SMILESCCC(C)C(NC(=O)Nc1ccc(SC)cc1)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C24H30N4O5S/c1-7-14(2)20(26-24(29)25-16-8-10-17(34-6)11-9-16)23-27-22(28-33-23)15-12-18(30-3)21(32-5)19(13-15)31-4/h8-14,20H,7H2,1-6H3,(H2,25,26,29)
InChIKeyCNNRDFIKNJMJOL-UHFFFAOYSA-N
XLogP5.39
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 93117452
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 42797782
N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 93071124
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-(trifluoromethyl)benzamide
CID 93117468
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
1-ethoxy-3-[[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]propan-2-ol
CID 42839107
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778382
4-methyl-N-[(1S)-2-phenyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 98695111
1-[(2R)-butan-2-yl]-3-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888694
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83288304
(E)-3-phenyl-N-[(1R)-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 97413863

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea (CID 42797916) is 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea is CCC(C)C(NC(=O)Nc1ccc(SC)cc1)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The InChIKey is CNNRDFIKNJMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-7-14(2)20(26-24(29)25-16-8-10-17(34-6)11-9-16)23-27-22(28-33-23)15-12-18(30-3)21(32-5)19(13-15)31-4/h8-14,20H,7H2,1-6H3,(H2,25,26,29).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea?
1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea has a molecular weight of 486.59 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea is sourced from PubChem (CID 42797916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).