N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide

C19H19N3O2S2 — CID 2081318

IUPACN-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
SMILESCC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O2S2/c1-13(23)20-14-8-10-15(11-9-14)21-18(24)7-4-12-25-19-22-16-5-2-3-6-17(16)26-19/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,23)(H,21,24)
InChIKeyMBJYYJQQLXMHEP-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.77
Rot. Bonds7

About N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide

N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide (PubChem CID 2081318) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
PubChem CID2081318
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
SMILESCC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O2S2/c1-13(23)20-14-8-10-15(11-9-14)21-18(24)7-4-12-25-19-22-16-5-2-3-6-17(16)26-19/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,23)(H,21,24)
InChIKeyMBJYYJQQLXMHEP-UHFFFAOYSA-N
XLogP4.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide (CID 2081318) is N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide is CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The InChIKey is MBJYYJQQLXMHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-13(23)20-14-8-10-15(11-9-14)21-18(24)7-4-12-25-19-22-16-5-2-3-6-17(16)26-19/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide has a molecular weight of 385.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 2081318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).