2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol

C35H37N5O2S2 — CID 123569768

IUPAC2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(C(Sc2cccnc2Oc2ccccc2Nc2nc(CCc3ccccc3)cs2)c2ccccn2)CC1
InChIInChI=1S/C35H37N5O2S2/c41-24-23-40-21-17-27(18-22-40)33(30-12-6-7-19-36-30)44-32-14-8-20-37-34(32)42-31-13-5-4-11-29(31)39-35-38-28(25-43-35)16-15-26-9-2-1-3-10-26/h1-14,19-20,25,27,33,41H,15-18,21-24H2,(H,38,39)
InChIKeyMWNUYQOHPXWPQU-UHFFFAOYSA-N
MW623.85 g/mol
LogP7.79
Rot. Bonds13

About 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol

2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol (PubChem CID 123569768) has the molecular formula C35H37N5O2S2 and a molecular weight of 623.85 g/mol. Its IUPAC name is 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
PubChem CID123569768
Molecular FormulaC35H37N5O2S2
Molecular Weight623.85 g/mol
Exact Mass623.24
IUPAC Name2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(C(Sc2cccnc2Oc2ccccc2Nc2nc(CCc3ccccc3)cs2)c2ccccn2)CC1
InChIInChI=1S/C35H37N5O2S2/c41-24-23-40-21-17-27(18-22-40)33(30-12-6-7-19-36-30)44-32-14-8-20-37-34(32)42-31-13-5-4-11-29(31)39-35-38-28(25-43-35)16-15-26-9-2-1-3-10-26/h1-14,19-20,25,27,33,41H,15-18,21-24H2,(H,38,39)
InChIKeyMWNUYQOHPXWPQU-UHFFFAOYSA-N
XLogP7.79
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

3-(benzyloxy)-5-(benzylthio)-N-(4-methylthiazol-2-yl)pyridin-2-amine
CID 16660174
3-(benzyloxy)-N-(4-methylthiazol-2-yl)-5-(pyridin-2-ylmethylthio)pyridin-2-amine
CID 16660507
4-methyl-N-(3-phenylmethoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 16660671
N-(5-benzylsulfanyl-3-phenoxy-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine
CID 24765640
4-cyclohexyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742658
N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-4-(2-phenylethyl)-1,3-thiazol-2-amine
CID 57742806
4-(2-methylpropyl)-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742835
3-(Benzyloxy)-N-(4-methylthiazol-2-yl)-5-(phenylthio)pyridin-2-amine
CID 59225645
4-[4-[2-(2-methoxyethoxy)-4-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 71615459
N-(2-ethoxyphenyl)-4-(3-pyridinyl)-1,3-thiazol-2-amine
CID 746691
N-(3-methylphenyl)-4-[3-(2-morpholin-4-ylethoxy)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56662650
N-(6-methyl-2-pyridinyl)-4-[4-(2-propan-2-yloxy-4-pyridinyl)phenyl]-1,3-thiazol-2-amine
CID 89423316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol (CID 123569768) is 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol is OCCN1CCC(C(Sc2cccnc2Oc2ccccc2Nc2nc(CCc3ccccc3)cs2)c2ccccn2)CC1.
What is the InChIKey of 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
The InChIKey is MWNUYQOHPXWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2S2/c41-24-23-40-21-17-27(18-22-40)33(30-12-6-7-19-36-30)44-32-14-8-20-37-34(32)42-31-13-5-4-11-29(31)39-35-38-28(25-43-35)16-15-26-9-2-1-3-10-26/h1-14,19-20,25,27,33,41H,15-18,21-24H2,(H,38,39).
What are the key properties of 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol has a molecular weight of 623.85 g/mol, XLogP of 7.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]phenoxy]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 123569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).