2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide

C19H17N3O2S2 — CID 8757155

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H17N3O2S2/c20-11-14-5-1-2-6-15(14)12-25-10-9-21-18(23)13-26-19-22-16-7-3-4-8-17(16)24-19/h1-8H,9-10,12-13H2,(H,21,23)
InChIKeyPPOOLYHCGVNJIH-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.84
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 8757155) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID8757155
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H17N3O2S2/c20-11-14-5-1-2-6-15(14)12-25-10-9-21-18(23)13-26-19-22-16-7-3-4-8-17(16)24-19/h1-8H,9-10,12-13H2,(H,21,23)
InChIKeyPPOOLYHCGVNJIH-UHFFFAOYSA-N
XLogP3.84
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 41368833

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide (CID 8757155) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide is N#Cc1ccccc1CSCCNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is PPOOLYHCGVNJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c20-11-14-5-1-2-6-15(14)12-25-10-9-21-18(23)13-26-19-22-16-7-3-4-8-17(16)24-19/h1-8H,9-10,12-13H2,(H,21,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 383.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 8757155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).