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

C31H23ClN4O2S — CID 46855156

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
SMILESCn1c(-c2ccc(NC(=O)CSc3nc4cc(Cl)ccc4o3)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H23ClN4O2S/c1-36-29(21-10-6-3-7-11-21)28(20-8-4-2-5-9-20)35-30(36)22-12-15-24(16-13-22)33-27(37)19-39-31-34-25-18-23(32)14-17-26(25)38-31/h2-18H,19H2,1H3,(H,33,37)
InChIKeyHPAYUNYDBABZEQ-UHFFFAOYSA-N
MW551.07 g/mol
LogP7.95
Rot. Bonds7

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

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide (PubChem CID 46855156) has the molecular formula C31H23ClN4O2S and a molecular weight of 551.07 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
PubChem CID46855156
Molecular FormulaC31H23ClN4O2S
Molecular Weight551.07 g/mol
Exact Mass550.12
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
SMILESCn1c(-c2ccc(NC(=O)CSc3nc4cc(Cl)ccc4o3)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H23ClN4O2S/c1-36-29(21-10-6-3-7-11-21)28(20-8-4-2-5-9-20)35-30(36)22-12-15-24(16-13-22)33-27(37)19-39-31-34-25-18-23(32)14-17-26(25)38-31/h2-18H,19H2,1H3,(H,33,37)
InChIKeyHPAYUNYDBABZEQ-UHFFFAOYSA-N
XLogP7.95
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide (CID 46855156) is 2-[(5-chloro-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-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide is Cn1c(-c2ccc(NC(=O)CSc3nc4cc(Cl)ccc4o3)cc2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
The InChIKey is HPAYUNYDBABZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN4O2S/c1-36-29(21-10-6-3-7-11-21)28(20-8-4-2-5-9-20)35-30(36)22-12-15-24(16-13-22)33-27(37)19-39-31-34-25-18-23(32)14-17-26(25)38-31/h2-18H,19H2,1H3,(H,33,37).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide has a molecular weight of 551.07 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 46855156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).