1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea

C21H18N4O2S — CID 90607744

IUPAC1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea
SMILESCc1noc(-c2sccc2NC(=O)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H18N4O2S/c1-14-22-20(27-25-14)19-17(12-13-28-19)23-21(26)24-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,18H,1H3,(H2,23,24,26)
InChIKeyDHRYKFICSLCBNQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.02
Rot. Bonds5

About 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea

1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea (PubChem CID 90607744) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea
PubChem CID90607744
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea
SMILESCc1noc(-c2sccc2NC(=O)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H18N4O2S/c1-14-22-20(27-25-14)19-17(12-13-28-19)23-21(26)24-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,18H,1H3,(H2,23,24,26)
InChIKeyDHRYKFICSLCBNQ-UHFFFAOYSA-N
XLogP5.02
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzhydryl-3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea
CID 90608121
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]-3-(3-phenylpropyl)urea
CID 90607747
1-(4-chlorophenyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea
CID 90607712
1-cyclohexyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea
CID 90607709
1-benzhydryl-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 71800484
2,4-dimethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]-1,3-thiazole-5-carboxamide
CID 90607675
N-benzhydryl-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 29131381
5-(furan-2-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]-1,2-oxazole-3-carboxamide
CID 90607549
3-methoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]benzamide
CID 90607600
N-[1-[[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 53163789
2-methoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]pyridine-3-carboxamide
CID 90607576
3,4,5-triethoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]benzamide
CID 90607611

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea (CID 90607744) is 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea is Cc1noc(-c2sccc2NC(=O)NC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea?
The InChIKey is DHRYKFICSLCBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-22-20(27-25-14)19-17(12-13-28-19)23-21(26)24-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,18H,1H3,(H2,23,24,26).
What are the key properties of 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea?
1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea has a molecular weight of 390.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]urea is sourced from PubChem (CID 90607744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).