15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide

C34H50N2OS2 — CID 22633520

IUPAC15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C34H50N2OS2/c1-26(2)28-20-19-21-29(27(3)4)33(28)36-32(37)24-15-13-11-9-7-5-6-8-10-12-14-18-25-38-34-35-30-22-16-17-23-31(30)39-34/h16-17,19-23,26-27H,5-15,18,24-25H2,1-4H3,(H,36,37)
InChIKeyNISNJCDRVBFNAZ-UHFFFAOYSA-N
MW566.92 g/mol
LogP11.35
Rot. Bonds19

About 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide

15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide (PubChem CID 22633520) has the molecular formula C34H50N2OS2 and a molecular weight of 566.92 g/mol. Its IUPAC name is 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide.

Molecular Properties

Compound Name15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
PubChem CID22633520
Molecular FormulaC34H50N2OS2
Molecular Weight566.92 g/mol
Exact Mass566.34
IUPAC Name15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C34H50N2OS2/c1-26(2)28-20-19-21-29(27(3)4)33(28)36-32(37)24-15-13-11-9-7-5-6-8-10-12-14-18-25-38-34-35-30-22-16-17-23-31(30)39-34/h16-17,19-23,26-27H,5-15,18,24-25H2,1-4H3,(H,36,37)
InChIKeyNISNJCDRVBFNAZ-UHFFFAOYSA-N
XLogP11.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 511.35
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
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
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
2-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzothiazol-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1036924
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469

Frequently Asked Questions

What is the IUPAC name of 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
The IUPAC name of 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide (CID 22633520) is 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide.
What is the SMILES notation for 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
The canonical SMILES for 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2s1.
What is the InChIKey of 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
The InChIKey is NISNJCDRVBFNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2OS2/c1-26(2)28-20-19-21-29(27(3)4)33(28)36-32(37)24-15-13-11-9-7-5-6-8-10-12-14-18-25-38-34-35-30-22-16-17-23-31(30)39-34/h16-17,19-23,26-27H,5-15,18,24-25H2,1-4H3,(H,36,37).
What are the key properties of 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide has a molecular weight of 566.92 g/mol, XLogP of 11.35, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide is sourced from PubChem (CID 22633520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).