4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

C24H22FN3O2S2 — CID 41318944

IUPAC4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(F)cc3)nc2c1
InChIInChI=1S/C24H22FN3O2S2/c1-30-19-8-11-22-21(14-19)27-24(32-22)28(16-17-4-2-12-26-15-17)23(29)5-3-13-31-20-9-6-18(25)7-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3
InChIKeyVGNGMCMKIJAYQT-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.94
Rot. Bonds9

About 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41318944) has the molecular formula C24H22FN3O2S2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID41318944
Molecular FormulaC24H22FN3O2S2
Molecular Weight467.59 g/mol
Exact Mass467.11
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(F)cc3)nc2c1
InChIInChI=1S/C24H22FN3O2S2/c1-30-19-8-11-22-21(14-19)27-24(32-22)28(16-17-4-2-12-26-15-17)23(29)5-3-13-31-20-9-6-18(25)7-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3
InChIKeyVGNGMCMKIJAYQT-UHFFFAOYSA-N
XLogP5.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 41318944) is 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)CCCSc3ccc(F)cc3)nc2c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is VGNGMCMKIJAYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S2/c1-30-19-8-11-22-21(14-19)27-24(32-22)28(16-17-4-2-12-26-15-17)23(29)5-3-13-31-20-9-6-18(25)7-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?
4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 467.59 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41318944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).