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

C27H28FN5O3S2 — CID 24957358

IUPAC3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(COC)cn3)s2)c1F)c1ccccc1
InChIInChI=1S/C27H28FN5O3S2/c1-3-12-27(35,19-7-5-4-6-8-19)17-32-25(34)24-23(28)20(11-13-29-24)37-22-15-31-26(38-22)33-21-10-9-18(14-30-21)16-36-2/h4-11,13-15,35H,3,12,16-17H2,1-2H3,(H,32,34)(H,30,31,33)
InChIKeyZCOGRUMNEKPANG-UHFFFAOYSA-N
MW553.69 g/mol
LogP5.53
Rot. Bonds12

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

3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24957358) has the molecular formula C27H28FN5O3S2 and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID24957358
Molecular FormulaC27H28FN5O3S2
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(COC)cn3)s2)c1F)c1ccccc1
InChIInChI=1S/C27H28FN5O3S2/c1-3-12-27(35,19-7-5-4-6-8-19)17-32-25(34)24-23(28)20(11-13-29-24)37-22-15-31-26(38-22)33-21-10-9-18(14-30-21)16-36-2/h4-11,13-15,35H,3,12,16-17H2,1-2H3,(H,32,34)(H,30,31,33)
InChIKeyZCOGRUMNEKPANG-UHFFFAOYSA-N
XLogP5.53
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-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-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24957358) is 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-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-[[5-(methoxymethyl)-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-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(COC)cn3)s2)c1F)c1ccccc1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is ZCOGRUMNEKPANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S2/c1-3-12-27(35,19-7-5-4-6-8-19)17-32-25(34)24-23(28)20(11-13-29-24)37-22-15-31-26(38-22)33-21-10-9-18(14-30-21)16-36-2/h4-11,13-15,35H,3,12,16-17H2,1-2H3,(H,32,34)(H,30,31,33).
What are the key properties of 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24957358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).