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

C25H25N5O2S2 — CID 24958490

IUPACN-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccn1)c1ccccc1
InChIInChI=1S/C25H25N5O2S2/c1-2-12-25(32,18-8-4-3-5-9-18)17-29-23(31)20-15-19(11-14-26-20)33-22-16-28-24(34-22)30-21-10-6-7-13-27-21/h3-11,13-16,32H,2,12,17H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyJBIXBSFDQXTYPC-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.25
Rot. Bonds10

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

N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24958490) has the molecular formula C25H25N5O2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID24958490
Molecular FormulaC25H25N5O2S2
Molecular Weight491.64 g/mol
Exact Mass491.14
IUPAC NameN-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccn1)c1ccccc1
InChIInChI=1S/C25H25N5O2S2/c1-2-12-25(32,18-8-4-3-5-9-18)17-29-23(31)20-15-19(11-14-26-20)33-22-16-28-24(34-22)30-21-10-6-7-13-27-21/h3-11,13-16,32H,2,12,17H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyJBIXBSFDQXTYPC-UHFFFAOYSA-N
XLogP5.25
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24958490) is 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 N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccn1)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is JBIXBSFDQXTYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S2/c1-2-12-25(32,18-8-4-3-5-9-18)17-29-23(31)20-15-19(11-14-26-20)33-22-16-28-24(34-22)30-21-10-6-7-13-27-21/h3-11,13-16,32H,2,12,17H2,1H3,(H,29,31)(H,27,28,30).
What are the key properties of N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylpentyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24958490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).