9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide

C23H29N3O2S2 — CID 22592126

IUPAC9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide
SMILESCSc1nccc(C)c1NC(=O)CCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C23H29N3O2S2/c1-17-14-15-24-22(29-2)21(17)26-20(27)13-7-5-3-4-6-10-16-30-23-25-18-11-8-9-12-19(18)28-23/h8-9,11-12,14-15H,3-7,10,13,16H2,1-2H3,(H,26,27)
InChIKeyDAULPXWDGLUCHF-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.71
Rot. Bonds12

About 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide

9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide (PubChem CID 22592126) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide
PubChem CID22592126
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC Name9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide
SMILESCSc1nccc(C)c1NC(=O)CCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C23H29N3O2S2/c1-17-14-15-24-22(29-2)21(17)26-20(27)13-7-5-3-4-6-10-16-30-23-25-18-11-8-9-12-19(18)28-23/h8-9,11-12,14-15H,3-7,10,13,16H2,1-2H3,(H,26,27)
InChIKeyDAULPXWDGLUCHF-UHFFFAOYSA-N
XLogP6.71
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide?
The IUPAC name of 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide (CID 22592126) is 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide.
What is the SMILES notation for 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide?
The canonical SMILES for 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide is CSc1nccc(C)c1NC(=O)CCCCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide?
The InChIKey is DAULPXWDGLUCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-17-14-15-24-22(29-2)21(17)26-20(27)13-7-5-3-4-6-10-16-30-23-25-18-11-8-9-12-19(18)28-23/h8-9,11-12,14-15H,3-7,10,13,16H2,1-2H3,(H,26,27).
What are the key properties of 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide?
9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide has a molecular weight of 443.64 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-2-methylsulfanyl-3-pyridinyl)nonanamide is sourced from PubChem (CID 22592126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).