1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

C16H13N5O2S — CID 41430437

IUPAC1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
SMILESO=C(NCc1coc(-c2cccs2)n1)Nn1cnc2ccccc21
InChIInChI=1S/C16H13N5O2S/c22-16(20-21-10-18-12-4-1-2-5-13(12)21)17-8-11-9-23-15(19-11)14-6-3-7-24-14/h1-7,9-10H,8H2,(H2,17,20,22)
InChIKeyOQRDQBYLIOHPDN-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.21
Rot. Bonds4

About 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (PubChem CID 41430437) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
PubChem CID41430437
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
SMILESO=C(NCc1coc(-c2cccs2)n1)Nn1cnc2ccccc21
InChIInChI=1S/C16H13N5O2S/c22-16(20-21-10-18-12-4-1-2-5-13(12)21)17-8-11-9-23-15(19-11)14-6-3-7-24-14/h1-7,9-10H,8H2,(H2,17,20,22)
InChIKeyOQRDQBYLIOHPDN-UHFFFAOYSA-N
XLogP3.21
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzimidazol-1-ylmethyl)-2-thiophen-2-yl-1,3-oxazole
CID 17404827
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CID 119698090
1-amino-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119698089
N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]quinoline-4-carboxamide
CID 78832475
methyl N-[4-[[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylcarbamoylamino]methyl]phenyl]carbamate
CID 86994732
1-(2-methylcyclohexyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
CID 42930050
4-(aminomethyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]oxane-4-carboxamide
CID 120920453
(2R,6R)-2,6-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine-4-carboxamide
CID 40876316
2-(2-methoxyethylamino)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide;hydrochloride
CID 119698131
(2S)-2-(benzimidazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 129397081
4-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]benzamide
CID 24608415
3-(2-thiophen-2-yl-1,3-oxazol-4-yl)propanoic acid
CID 82287085

Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (CID 41430437) is 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is O=C(NCc1coc(-c2cccs2)n1)Nn1cnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The InChIKey is OQRDQBYLIOHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-16(20-21-10-18-12-4-1-2-5-13(12)21)17-8-11-9-23-15(19-11)14-6-3-7-24-14/h1-7,9-10H,8H2,(H2,17,20,22).
What are the key properties of 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea has a molecular weight of 339.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 41430437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).