2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide

C24H21FN4O2S2 — CID 55756487

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccnc1SCc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2S2/c25-17-5-3-16(4-6-17)15-32-23-19(2-1-9-26-23)22(30)27-18-7-8-20-21(14-18)33-24(28-20)29-10-12-31-13-11-29/h1-9,14H,10-13,15H2,(H,27,30)
InChIKeyKTOUPOXZCIEDGO-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.21
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide

2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide (PubChem CID 55756487) has the molecular formula C24H21FN4O2S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
PubChem CID55756487
Molecular FormulaC24H21FN4O2S2
Molecular Weight480.59 g/mol
Exact Mass480.11
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccnc1SCc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2S2/c25-17-5-3-16(4-6-17)15-32-23-19(2-1-9-26-23)22(30)27-18-7-8-20-21(14-18)33-24(28-20)29-10-12-31-13-11-29/h1-9,14H,10-13,15H2,(H,27,30)
InChIKeyKTOUPOXZCIEDGO-UHFFFAOYSA-N
XLogP5.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
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2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 55760593
2,4,5-trimethoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 17493258
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methyl-2H-indazol-6-yl)pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide (CID 55756487) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide is O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccnc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide?
The InChIKey is KTOUPOXZCIEDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S2/c25-17-5-3-16(4-6-17)15-32-23-19(2-1-9-26-23)22(30)27-18-7-8-20-21(14-18)33-24(28-20)29-10-12-31-13-11-29/h1-9,14H,10-13,15H2,(H,27,30).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide is sourced from PubChem (CID 55756487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).