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

C17H17N3OS2 — CID 9113227

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCc1ccncc1
InChIInChI=1S/C17H17N3OS2/c21-16(19-12-13-7-9-18-10-8-13)6-3-11-22-17-20-14-4-1-2-5-15(14)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,19,21)
InChIKeyNOXDGEXTUPRIII-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.88
Rot. Bonds7

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

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 9113227) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
PubChem CID9113227
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCc1ccncc1
InChIInChI=1S/C17H17N3OS2/c21-16(19-12-13-7-9-18-10-8-13)6-3-11-22-17-20-14-4-1-2-5-15(14)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,19,21)
InChIKeyNOXDGEXTUPRIII-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
CID 9308606
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide (CID 9113227) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide is O=C(CCCSc1nc2ccccc2s1)NCc1ccncc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide?
The InChIKey is NOXDGEXTUPRIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c21-16(19-12-13-7-9-18-10-8-13)6-3-11-22-17-20-14-4-1-2-5-15(14)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,19,21).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 343.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 9113227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).