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

C25H32N2OS2 — CID 22633564

IUPAC6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2s1
InChIInChI=1S/C25H32N2OS2/c1-17(2)19-11-10-12-20(18(3)4)24(19)27-23(28)15-6-5-9-16-29-25-26-21-13-7-8-14-22(21)30-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,27,28)
InChIKeyRDYSDHCUYSQFMV-UHFFFAOYSA-N
MW440.68 g/mol
LogP7.83
Rot. Bonds10

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

6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide (PubChem CID 22633564) has the molecular formula C25H32N2OS2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
PubChem CID22633564
Molecular FormulaC25H32N2OS2
Molecular Weight440.68 g/mol
Exact Mass440.20
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2s1
InChIInChI=1S/C25H32N2OS2/c1-17(2)19-11-10-12-20(18(3)4)24(19)27-23(28)15-6-5-9-16-29-25-26-21-13-7-8-14-22(21)30-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,27,28)
InChIKeyRDYSDHCUYSQFMV-UHFFFAOYSA-N
XLogP7.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 57.83
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

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
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide (CID 22633564) is 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The InChIKey is RDYSDHCUYSQFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS2/c1-17(2)19-11-10-12-20(18(3)4)24(19)27-23(28)15-6-5-9-16-29-25-26-21-13-7-8-14-22(21)30-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,27,28).
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide has a molecular weight of 440.68 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide is sourced from PubChem (CID 22633564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).