1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C26H27N5O3S2 — CID 59443667

IUPAC1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCC(Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1)c1ccccn1
InChIInChI=1S/C26H27N5O3S2/c1-16(19-7-2-3-10-27-19)36-17-12-24(34-23-9-4-8-20-18(23)6-5-11-28-20)25(29-13-17)31-26-30-21(15-35-26)22(33)14-32/h2-3,5-7,10-13,15-16,22-23,32-33H,4,8-9,14H2,1H3,(H,29,30,31)
InChIKeyRDRUGGVLYUBVHV-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.41
Rot. Bonds9

About 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443667) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443667
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Name1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCC(Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1)c1ccccn1
InChIInChI=1S/C26H27N5O3S2/c1-16(19-7-2-3-10-27-19)36-17-12-24(34-23-9-4-8-20-18(23)6-5-11-28-20)25(29-13-17)31-26-30-21(15-35-26)22(33)14-32/h2-3,5-7,10-13,15-16,22-23,32-33H,4,8-9,14H2,1H3,(H,29,30,31)
InChIKeyRDRUGGVLYUBVHV-UHFFFAOYSA-N
XLogP5.41
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443667) is 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is CC(Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1)c1ccccn1.
What is the InChIKey of 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is RDRUGGVLYUBVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-16(19-7-2-3-10-27-19)36-17-12-24(34-23-9-4-8-20-18(23)6-5-11-28-20)25(29-13-17)31-26-30-21(15-35-26)22(33)14-32/h2-3,5-7,10-13,15-16,22-23,32-33H,4,8-9,14H2,1H3,(H,29,30,31).
What are the key properties of 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 521.67 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).