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

C15H13N3O2S — CID 79881629

IUPACN-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C15H13N3O2S/c1-9(19)17-11-3-5-12(6-4-11)21-15-18-13-8-10(16)2-7-14(13)20-15/h2-8H,16H2,1H3,(H,17,19)
InChIKeyNRBSLBANRXUACL-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.52
Rot. Bonds3

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

N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide (PubChem CID 79881629) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
PubChem CID79881629
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc3cc(N)ccc3o2)cc1
InChIInChI=1S/C15H13N3O2S/c1-9(19)17-11-3-5-12(6-4-11)21-15-18-13-8-10(16)2-7-14(13)20-15/h2-8H,16H2,1H3,(H,17,19)
InChIKeyNRBSLBANRXUACL-UHFFFAOYSA-N
XLogP3.52
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate
CID 66287145
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzoxazol-5-amine
CID 61371809
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
CID 114585563
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585562
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
CID 61359463
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
CID 61359466
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
N-[4-[(5,6-diamino-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 79825462
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 79891059
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide (CID 79881629) is N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(Sc2nc3cc(N)ccc3o2)cc1.
What is the InChIKey of N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide?
The InChIKey is NRBSLBANRXUACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9(19)17-11-3-5-12(6-4-11)21-15-18-13-8-10(16)2-7-14(13)20-15/h2-8H,16H2,1H3,(H,17,19).
What are the key properties of N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide?
N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide has a molecular weight of 299.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 79881629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).