7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide

C26H34N2OS2 — CID 22633576

IUPAC7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C26H34N2OS2/c1-18(2)20-12-11-13-21(19(3)4)25(20)28-24(29)16-7-5-6-10-17-30-26-27-22-14-8-9-15-23(22)31-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,28,29)
InChIKeyWYKAAMJALSKDRT-UHFFFAOYSA-N
MW454.71 g/mol
LogP8.22
Rot. Bonds11

About 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide

7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide (PubChem CID 22633576) has the molecular formula C26H34N2OS2 and a molecular weight of 454.71 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
PubChem CID22633576
Molecular FormulaC26H34N2OS2
Molecular Weight454.71 g/mol
Exact Mass454.21
IUPAC Name7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2s1
InChIInChI=1S/C26H34N2OS2/c1-18(2)20-12-11-13-21(19(3)4)25(20)28-24(29)16-7-5-6-10-17-30-26-27-22-14-8-9-15-23(22)31-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,28,29)
InChIKeyWYKAAMJALSKDRT-UHFFFAOYSA-N
XLogP8.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 58.22
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

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
2-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzothiazol-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1036924

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The IUPAC name of 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide (CID 22633576) is 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide.
What is the SMILES notation for 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The canonical SMILES for 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2s1.
What is the InChIKey of 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The InChIKey is WYKAAMJALSKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2OS2/c1-18(2)20-12-11-13-21(19(3)4)25(20)28-24(29)16-7-5-6-10-17-30-26-27-22-14-8-9-15-23(22)31-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,28,29).
What are the key properties of 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide has a molecular weight of 454.71 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide is sourced from PubChem (CID 22633576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).