2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

C22H16Cl2N2O2S — CID 23967805

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nc3cc(Cl)ccc3o2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H16Cl2N2O2S/c1-13-7-9-16(12-17(13)24)25-21(27)20(14-5-3-2-4-6-14)29-22-26-18-11-15(23)8-10-19(18)28-22/h2-12,20H,1H3,(H,25,27)
InChIKeyISFCLGHQANYZNP-UHFFFAOYSA-N
MW443.36 g/mol
LogP6.92
Rot. Bonds5

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (PubChem CID 23967805) has the molecular formula C22H16Cl2N2O2S and a molecular weight of 443.36 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
PubChem CID23967805
Molecular FormulaC22H16Cl2N2O2S
Molecular Weight443.36 g/mol
Exact Mass442.03
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nc3cc(Cl)ccc3o2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H16Cl2N2O2S/c1-13-7-9-16(12-17(13)24)25-21(27)20(14-5-3-2-4-6-14)29-22-26-18-11-15(23)8-10-19(18)28-22/h2-12,20H,1H3,(H,25,27)
InChIKeyISFCLGHQANYZNP-UHFFFAOYSA-N
XLogP6.92
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
(2S)-N-(3-chloro-4-methylphenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41293002
(2R)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-quinazolin-4-ylsulfanylacetamide
CID 2411275
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2427044
N-(1,3-benzodioxol-5-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 78760918
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
N-(3-chloro-4-methylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-2-phenylacetamide
CID 21168789

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide (CID 23967805) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)C(Sc2nc3cc(Cl)ccc3o2)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
The InChIKey is ISFCLGHQANYZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2S/c1-13-7-9-16(12-17(13)24)25-21(27)20(14-5-3-2-4-6-14)29-22-26-18-11-15(23)8-10-19(18)28-22/h2-12,20H,1H3,(H,25,27).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide has a molecular weight of 443.36 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 23967805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).