6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide

C19H21N3O2S2 — CID 69278120

IUPAC6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
SMILESCSc1ccc(NC(=O)CCCCCSc2nc3ccccc3o2)nc1
InChIInChI=1S/C19H21N3O2S2/c1-25-14-10-11-17(20-13-14)22-18(23)9-3-2-6-12-26-19-21-15-7-4-5-8-16(15)24-19/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,20,22,23)
InChIKeyCOWZOUMCCQAOPJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.24
Rot. Bonds9

About 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide

6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide (PubChem CID 69278120) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
PubChem CID69278120
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
SMILESCSc1ccc(NC(=O)CCCCCSc2nc3ccccc3o2)nc1
InChIInChI=1S/C19H21N3O2S2/c1-25-14-10-11-17(20-13-14)22-18(23)9-3-2-6-12-26-19-21-15-7-4-5-8-16(15)24-19/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,20,22,23)
InChIKeyCOWZOUMCCQAOPJ-UHFFFAOYSA-N
XLogP5.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.24
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

6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide
CID 22666135
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
CID 18584279
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 23889489
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
CID 23833277
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
CID 22592073
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide?
The IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide (CID 69278120) is 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide is CSc1ccc(NC(=O)CCCCCSc2nc3ccccc3o2)nc1.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide?
The InChIKey is COWZOUMCCQAOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-25-14-10-11-17(20-13-14)22-18(23)9-3-2-6-12-26-19-21-15-7-4-5-8-16(15)24-19/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,20,22,23).
What are the key properties of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide?
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide has a molecular weight of 387.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide is sourced from PubChem (CID 69278120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).