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

C25H25N5O3S2 — CID 59443620

IUPAC1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1
InChIInChI=1S/C25H25N5O3S2/c1-15-23(8-4-9-26-15)35-16-11-22(33-21-7-2-6-18-17(21)5-3-10-27-18)24(28-12-16)30-25-29-19(14-34-25)20(32)13-31/h3-5,8-12,14,20-21,31-32H,2,6-7,13H2,1H3,(H,28,29,30)
InChIKeyZYBPUBRTMRPSSF-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.01
Rot. Bonds8

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

1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443620) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-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-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443620
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Name1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1
InChIInChI=1S/C25H25N5O3S2/c1-15-23(8-4-9-26-15)35-16-11-22(33-21-7-2-6-18-17(21)5-3-10-27-18)24(28-12-16)30-25-29-19(14-34-25)20(32)13-31/h3-5,8-12,14,20-21,31-32H,2,6-7,13H2,1H3,(H,28,29,30)
InChIKeyZYBPUBRTMRPSSF-UHFFFAOYSA-N
XLogP5.01
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-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-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443620) is 1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-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-[(2-methyl-3-pyridinyl)sulfanyl]-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-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1.
What is the InChIKey of 1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is ZYBPUBRTMRPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-15-23(8-4-9-26-15)35-16-11-22(33-21-7-2-6-18-17(21)5-3-10-27-18)24(28-12-16)30-25-29-19(14-34-25)20(32)13-31/h3-5,8-12,14,20-21,31-32H,2,6-7,13H2,1H3,(H,28,29,30).
What are the key properties of 1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-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 507.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(2-methyl-3-pyridinyl)sulfanyl]-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 59443620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).