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

C26H26FN5O2S2 — CID 59200339

IUPAC3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3cc(C)ccn3)s2)c1F)c1ccccc1
InChIInChI=1S/C26H26FN5O2S2/c1-3-11-26(34,18-7-5-4-6-8-18)16-31-24(33)23-22(27)19(10-13-29-23)35-21-15-30-25(36-21)32-20-14-17(2)9-12-28-20/h4-10,12-15,34H,3,11,16H2,1-2H3,(H,31,33)(H,28,30,32)
InChIKeyAJMDTNONTUKVBL-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.69
Rot. Bonds10

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

3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59200339) has the molecular formula C26H26FN5O2S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59200339
Molecular FormulaC26H26FN5O2S2
Molecular Weight523.66 g/mol
Exact Mass523.15
IUPAC Name3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3cc(C)ccn3)s2)c1F)c1ccccc1
InChIInChI=1S/C26H26FN5O2S2/c1-3-11-26(34,18-7-5-4-6-8-18)16-31-24(33)23-22(27)19(10-13-29-23)35-21-15-30-25(36-21)32-20-14-17(2)9-12-28-20/h4-10,12-15,34H,3,11,16H2,1-2H3,(H,31,33)(H,28,30,32)
InChIKeyAJMDTNONTUKVBL-UHFFFAOYSA-N
XLogP5.69
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.69
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-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59200339) is 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3cc(C)ccn3)s2)c1F)c1ccccc1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is AJMDTNONTUKVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S2/c1-3-11-26(34,18-7-5-4-6-8-18)16-31-24(33)23-22(27)19(10-13-29-23)35-21-15-30-25(36-21)32-20-14-17(2)9-12-28-20/h4-10,12-15,34H,3,11,16H2,1-2H3,(H,31,33)(H,28,30,32).
What are the key properties of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.69, 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-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59200339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).