2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide

C19H17N3O3S — CID 60532547

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide
SMILESN#CCCCOc1cccc(NC(=O)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C19H17N3O3S/c20-10-3-4-11-24-15-7-5-6-14(12-15)21-18(23)13-26-19-22-16-8-1-2-9-17(16)25-19/h1-2,5-9,12H,3-4,11,13H2,(H,21,23)
InChIKeyBDPOKVKYYVCMPP-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.24
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide (PubChem CID 60532547) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide
PubChem CID60532547
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide
SMILESN#CCCCOc1cccc(NC(=O)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C19H17N3O3S/c20-10-3-4-11-24-15-7-5-6-14(12-15)21-18(23)13-26-19-22-16-8-1-2-9-17(16)25-19/h1-2,5-9,12H,3-4,11,13H2,(H,21,23)
InChIKeyBDPOKVKYYVCMPP-UHFFFAOYSA-N
XLogP4.24
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.24
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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 166195351
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 60532359
N-[3-(3-cyanopropoxy)phenyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 52698958
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 86979352
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide
CID 90576377
4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
CID 55878833

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide (CID 60532547) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide is N#CCCCOc1cccc(NC(=O)CSc2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide?
The InChIKey is BDPOKVKYYVCMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-10-3-4-11-24-15-7-5-6-14(12-15)21-18(23)13-26-19-22-16-8-1-2-9-17(16)25-19/h1-2,5-9,12H,3-4,11,13H2,(H,21,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(3-cyanopropoxy)phenyl]acetamide has a molecular weight of 367.43 g/mol, XLogP of 4.24, 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-[3-(3-cyanopropoxy)phenyl]acetamide is sourced from PubChem (CID 60532547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).