4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide

C23H28N2OS2 — CID 16548676

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C23H28N2OS2/c1-15(2)17-9-7-10-18(16(3)4)22(17)25-21(26)13-8-14-27-23-24-19-11-5-6-12-20(19)28-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,25,26)
InChIKeyGKABASHSEJSMFH-UHFFFAOYSA-N
MW412.62 g/mol
LogP7.05
Rot. Bonds8

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide (PubChem CID 16548676) has the molecular formula C23H28N2OS2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
PubChem CID16548676
Molecular FormulaC23H28N2OS2
Molecular Weight412.62 g/mol
Exact Mass412.16
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C23H28N2OS2/c1-15(2)17-9-7-10-18(16(3)4)22(17)25-21(26)13-8-14-27-23-24-19-11-5-6-12-20(19)28-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,25,26)
InChIKeyGKABASHSEJSMFH-UHFFFAOYSA-N
XLogP7.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.05
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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide (CID 16548676) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
The InChIKey is GKABASHSEJSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS2/c1-15(2)17-9-7-10-18(16(3)4)22(17)25-21(26)13-8-14-27-23-24-19-11-5-6-12-20(19)28-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,25,26).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide has a molecular weight of 412.62 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide is sourced from PubChem (CID 16548676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).