5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide

C24H30N2OS2 — CID 22633536

IUPAC5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2s1
InChIInChI=1S/C24H30N2OS2/c1-16(2)18-10-9-11-19(17(3)4)23(18)26-22(27)14-7-8-15-28-24-25-20-12-5-6-13-21(20)29-24/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3,(H,26,27)
InChIKeyFYIBHLXDCZHKLB-UHFFFAOYSA-N
MW426.65 g/mol
LogP7.44
Rot. Bonds9

About 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide

5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide (PubChem CID 22633536) has the molecular formula C24H30N2OS2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
PubChem CID22633536
Molecular FormulaC24H30N2OS2
Molecular Weight426.65 g/mol
Exact Mass426.18
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2s1
InChIInChI=1S/C24H30N2OS2/c1-16(2)18-10-9-11-19(17(3)4)23(18)26-22(27)14-7-8-15-28-24-25-20-12-5-6-13-21(20)29-24/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3,(H,26,27)
InChIKeyFYIBHLXDCZHKLB-UHFFFAOYSA-N
XLogP7.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.44
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

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CID 384525
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N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]acetamide
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2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
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N-[4-(1,3-benzothiazol-2-yl)benzyl]acetamide
CID 851565
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
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2-(2-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2079669
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CID 2085164

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide (CID 22633536) is 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
The InChIKey is FYIBHLXDCZHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS2/c1-16(2)18-10-9-11-19(17(3)4)23(18)26-22(27)14-7-8-15-28-24-25-20-12-5-6-13-21(20)29-24/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3,(H,26,27).
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide has a molecular weight of 426.65 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide is sourced from PubChem (CID 22633536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).