8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

C27H36N2OS2 — CID 22633550

IUPAC8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C27H36N2OS2/c1-19(2)21-13-12-14-22(20(3)4)26(21)29-25(30)17-8-6-5-7-11-18-31-27-28-23-15-9-10-16-24(23)32-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,29,30)
InChIKeyISNARKSHUODLHQ-UHFFFAOYSA-N
MW468.73 g/mol
LogP8.61
Rot. Bonds12

About 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (PubChem CID 22633550) has the molecular formula C27H36N2OS2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
PubChem CID22633550
Molecular FormulaC27H36N2OS2
Molecular Weight468.73 g/mol
Exact Mass468.23
IUPAC Name8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C27H36N2OS2/c1-19(2)21-13-12-14-22(20(3)4)26(21)29-25(30)17-8-6-5-7-11-18-31-27-28-23-15-9-10-16-24(23)32-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,29,30)
InChIKeyISNARKSHUODLHQ-UHFFFAOYSA-N
XLogP8.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 591698
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 2738355
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
2-(2-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2079669
2-(3-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2085164
N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2096442
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
CID 4819449
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (CID 22633550) is 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2s1.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The InChIKey is ISNARKSHUODLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2OS2/c1-19(2)21-13-12-14-22(20(3)4)26(21)29-25(30)17-8-6-5-7-11-18-31-27-28-23-15-9-10-16-24(23)32-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,29,30).
What are the key properties of 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide has a molecular weight of 468.73 g/mol, XLogP of 8.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is sourced from PubChem (CID 22633550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).