N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide

C21H19FN4OS2 — CID 30868523

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
SMILESO=C(CCSc1ccccc1)N(CCn1cccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H19FN4OS2/c22-17-8-4-9-18-20(17)24-21(29-18)26(14-13-25-12-5-11-23-25)19(27)10-15-28-16-6-2-1-3-7-16/h1-9,11-12H,10,13-15H2
InChIKeyXAGCUAQPIOOQRW-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.85
Rot. Bonds8

About N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (PubChem CID 30868523) has the molecular formula C21H19FN4OS2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
PubChem CID30868523
Molecular FormulaC21H19FN4OS2
Molecular Weight426.54 g/mol
Exact Mass426.10
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
SMILESO=C(CCSc1ccccc1)N(CCn1cccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H19FN4OS2/c22-17-8-4-9-18-20(17)24-21(29-18)26(14-13-25-12-5-11-23-25)19(27)10-15-28-16-6-2-1-3-7-16/h1-9,11-12H,10,13-15H2
InChIKeyXAGCUAQPIOOQRW-UHFFFAOYSA-N
XLogP4.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (CID 30868523) is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is O=C(CCSc1ccccc1)N(CCn1cccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
The InChIKey is XAGCUAQPIOOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS2/c22-17-8-4-9-18-20(17)24-21(29-18)26(14-13-25-12-5-11-23-25)19(27)10-15-28-16-6-2-1-3-7-16/h1-9,11-12H,10,13-15H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is sourced from PubChem (CID 30868523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).