2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide

C32H26N4O2S — CID 46855157

IUPAC2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
SMILESCc1ccc2oc(SCC(=O)Nc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4C)cc3)nc2c1
InChIInChI=1S/C32H26N4O2S/c1-21-13-18-27-26(19-21)34-32(38-27)39-20-28(37)33-25-16-14-24(15-17-25)31-35-29(22-9-5-3-6-10-22)30(36(31)2)23-11-7-4-8-12-23/h3-19H,20H2,1-2H3,(H,33,37)
InChIKeyNWPRGVOPMOCFDV-UHFFFAOYSA-N
MW530.65 g/mol
LogP7.60
Rot. Bonds7

About 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide

2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide (PubChem CID 46855157) has the molecular formula C32H26N4O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
PubChem CID46855157
Molecular FormulaC32H26N4O2S
Molecular Weight530.65 g/mol
Exact Mass530.18
IUPAC Name2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
SMILESCc1ccc2oc(SCC(=O)Nc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4C)cc3)nc2c1
InChIInChI=1S/C32H26N4O2S/c1-21-13-18-27-26(19-21)34-32(38-27)39-20-28(37)33-25-16-14-24(15-17-25)31-35-29(22-9-5-3-6-10-22)30(36(31)2)23-11-7-4-8-12-23/h3-19H,20H2,1-2H3,(H,33,37)
InChIKeyNWPRGVOPMOCFDV-UHFFFAOYSA-N
XLogP7.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide (CID 46855157) is 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide is Cc1ccc2oc(SCC(=O)Nc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4C)cc3)nc2c1.
What is the InChIKey of 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
The InChIKey is NWPRGVOPMOCFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2S/c1-21-13-18-27-26(19-21)34-32(38-27)39-20-28(37)33-25-16-14-24(15-17-25)31-35-29(22-9-5-3-6-10-22)30(36(31)2)23-11-7-4-8-12-23/h3-19H,20H2,1-2H3,(H,33,37).
What are the key properties of 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide has a molecular weight of 530.65 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 46855157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).