1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol

C35H37N5O2S2 — CID 87380722

IUPAC1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
SMILESCC(O)N1CCC(C(Sc2cnc(Nc3nc(CCc4ccccc4)cs3)c(Oc3ccccc3)c2)c2ccccn2)CC1
InChIInChI=1S/C35H37N5O2S2/c1-25(41)40-20-17-27(18-21-40)33(31-14-8-9-19-36-31)44-30-22-32(42-29-12-6-3-7-13-29)34(37-23-30)39-35-38-28(24-43-35)16-15-26-10-4-2-5-11-26/h2-14,19,22-25,27,33,41H,15-18,20-21H2,1H3,(H,37,38,39)
InChIKeyKAXYNNNAUKKZPF-UHFFFAOYSA-N
MW623.85 g/mol
LogP8.14
Rot. Bonds12

About 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol

1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol (PubChem CID 87380722) has the molecular formula C35H37N5O2S2 and a molecular weight of 623.85 g/mol. Its IUPAC name is 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
PubChem CID87380722
Molecular FormulaC35H37N5O2S2
Molecular Weight623.85 g/mol
Exact Mass623.24
IUPAC Name1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
SMILESCC(O)N1CCC(C(Sc2cnc(Nc3nc(CCc4ccccc4)cs3)c(Oc3ccccc3)c2)c2ccccn2)CC1
InChIInChI=1S/C35H37N5O2S2/c1-25(41)40-20-17-27(18-21-40)33(31-14-8-9-19-36-31)44-30-22-32(42-29-12-6-3-7-13-29)34(37-23-30)39-35-38-28(24-43-35)16-15-26-10-4-2-5-11-26/h2-14,19,22-25,27,33,41H,15-18,20-21H2,1H3,(H,37,38,39)
InChIKeyKAXYNNNAUKKZPF-UHFFFAOYSA-N
XLogP8.14
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
CID 46209386
3-(Benzyloxy)-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine
CID 16660015
2-(2-(4-Methylthiazol-2-ylamino)pyridin-3-yloxy)benzonitrile
CID 16752714
3-(Benzyloxy)-5-Methyl-N-(4-Methyl-1,3-Thiazol-2-Yl)pyridin-2-Amine
CID 59225669
5-[2-(1-Ethylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-(pyridin-4-ylmethoxy)pyridin-2-amine
CID 162672976
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-bromo-3-phenylmethoxy-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazol-2-amine
CID 16660844
N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine
CID 16660845
4-methyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 24765183
4-methyl-N-(3-phenoxy-5-phenylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 24765540

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
The IUPAC name of 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol (CID 87380722) is 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol is CC(O)N1CCC(C(Sc2cnc(Nc3nc(CCc4ccccc4)cs3)c(Oc3ccccc3)c2)c2ccccn2)CC1.
What is the InChIKey of 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
The InChIKey is KAXYNNNAUKKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2S2/c1-25(41)40-20-17-27(18-21-40)33(31-14-8-9-19-36-31)44-30-22-32(42-29-12-6-3-7-13-29)34(37-23-30)39-35-38-28(24-43-35)16-15-26-10-4-2-5-11-26/h2-14,19,22-25,27,33,41H,15-18,20-21H2,1H3,(H,37,38,39).
What are the key properties of 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol?
1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol has a molecular weight of 623.85 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 87380722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).