4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide

C21H18N2OS2 — CID 155519494

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2OS2/c24-20(22-17-11-5-8-15-7-1-2-9-16(15)17)13-6-14-25-21-23-18-10-3-4-12-19(18)26-21/h1-5,7-12H,6,13-14H2,(H,22,24)
InChIKeyPOQZCZNFUJSSRD-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.96
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide (PubChem CID 155519494) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
PubChem CID155519494
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2OS2/c24-20(22-17-11-5-8-15-7-1-2-9-16(15)17)13-6-14-25-21-23-18-10-3-4-12-19(18)26-21/h1-5,7-12H,6,13-14H2,(H,22,24)
InChIKeyPOQZCZNFUJSSRD-UHFFFAOYSA-N
XLogP5.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.96
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-naphthalen-1-ylbutanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide (CID 155519494) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide is O=C(CCCSc1nc2ccccc2s1)Nc1cccc2ccccc12.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
The InChIKey is POQZCZNFUJSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c24-20(22-17-11-5-8-15-7-1-2-9-16(15)17)13-6-14-25-21-23-18-10-3-4-12-19(18)26-21/h1-5,7-12H,6,13-14H2,(H,22,24).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide has a molecular weight of 378.52 g/mol, XLogP of 5.96, 6 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-naphthalen-1-ylbutanamide is sourced from PubChem (CID 155519494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).