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

C25H24N4O3S2 — CID 59443630

IUPAC1-[2-[[5-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(Sc3ccccc3)cc2OC2CCCc3ncccc32)n1
InChIInChI=1S/C25H24N4O3S2/c30-14-21(31)20-15-33-25(28-20)29-24-23(12-17(13-27-24)34-16-6-2-1-3-7-16)32-22-10-4-9-19-18(22)8-5-11-26-19/h1-3,5-8,11-13,15,21-22,30-31H,4,9-10,14H2,(H,27,28,29)
InChIKeyXNAQILIWUOUJTQ-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.31
Rot. Bonds8

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

1-[2-[[5-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443630) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[2-[[5-phenylsulfanyl-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-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443630
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name1-[2-[[5-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(Sc3ccccc3)cc2OC2CCCc3ncccc32)n1
InChIInChI=1S/C25H24N4O3S2/c30-14-21(31)20-15-33-25(28-20)29-24-23(12-17(13-27-24)34-16-6-2-1-3-7-16)32-22-10-4-9-19-18(22)8-5-11-26-19/h1-3,5-8,11-13,15,21-22,30-31H,4,9-10,14H2,(H,27,28,29)
InChIKeyXNAQILIWUOUJTQ-UHFFFAOYSA-N
XLogP5.31
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-phenylsulfanyl-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-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443630) is 1-[2-[[5-phenylsulfanyl-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-phenylsulfanyl-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-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCC(O)c1csc(Nc2ncc(Sc3ccccc3)cc2OC2CCCc3ncccc32)n1.
What is the InChIKey of 1-[2-[[5-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is XNAQILIWUOUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c30-14-21(31)20-15-33-25(28-20)29-24-23(12-17(13-27-24)34-16-6-2-1-3-7-16)32-22-10-4-9-19-18(22)8-5-11-26-19/h1-3,5-8,11-13,15,21-22,30-31H,4,9-10,14H2,(H,27,28,29).
What are the key properties of 1-[2-[[5-phenylsulfanyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-phenylsulfanyl-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 492.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-phenylsulfanyl-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 59443630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).