3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C25H24FN5O2S2 — CID 24958492

IUPAC3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)c1ccccc1
InChIInChI=1S/C25H24FN5O2S2/c1-2-12-25(33,17-8-4-3-5-9-17)16-30-23(32)22-21(26)18(11-14-28-22)34-20-15-29-24(35-20)31-19-10-6-7-13-27-19/h3-11,13-15,33H,2,12,16H2,1H3,(H,30,32)(H,27,29,31)
InChIKeyRPHUFVYCFUSQLI-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.38
Rot. Bonds10

About 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24958492) has the molecular formula C25H24FN5O2S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID24958492
Molecular FormulaC25H24FN5O2S2
Molecular Weight509.63 g/mol
Exact Mass509.14
IUPAC Name3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)c1ccccc1
InChIInChI=1S/C25H24FN5O2S2/c1-2-12-25(33,17-8-4-3-5-9-17)16-30-23(32)22-21(26)18(11-14-28-22)34-20-15-29-24(35-20)31-19-10-6-7-13-27-19/h3-11,13-15,33H,2,12,16H2,1H3,(H,30,32)(H,27,29,31)
InChIKeyRPHUFVYCFUSQLI-UHFFFAOYSA-N
XLogP5.38
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24958492) is 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)c1ccccc1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is RPHUFVYCFUSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S2/c1-2-12-25(33,17-8-4-3-5-9-17)16-30-23(32)22-21(26)18(11-14-28-22)34-20-15-29-24(35-20)31-19-10-6-7-13-27-19/h3-11,13-15,33H,2,12,16H2,1H3,(H,30,32)(H,27,29,31).
What are the key properties of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24958492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).