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

C20H22N4O3S — CID 88878180

IUPAC1-[2-[[5-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1
InChIInChI=1S/C20H22N4O3S/c1-12-8-18(27-17-6-2-5-14-13(17)4-3-7-21-14)19(22-9-12)24-20-23-15(11-28-20)16(26)10-25/h3-4,7-9,11,16-17,25-26H,2,5-6,10H2,1H3,(H,22,23,24)
InChIKeyLKTSIKYSIHAWCL-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.47
Rot. Bonds6

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

1-[2-[[5-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 88878180) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[2-[[5-methyl-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-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID88878180
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[2-[[5-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1
InChIInChI=1S/C20H22N4O3S/c1-12-8-18(27-17-6-2-5-14-13(17)4-3-7-21-14)19(22-9-12)24-20-23-15(11-28-20)16(26)10-25/h3-4,7-9,11,16-17,25-26H,2,5-6,10H2,1H3,(H,22,23,24)
InChIKeyLKTSIKYSIHAWCL-UHFFFAOYSA-N
XLogP3.47
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-methyl-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-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 88878180) is 1-[2-[[5-methyl-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-methyl-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-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1.
What is the InChIKey of 1-[2-[[5-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is LKTSIKYSIHAWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-8-18(27-17-6-2-5-14-13(17)4-3-7-21-14)19(22-9-12)24-20-23-15(11-28-20)16(26)10-25/h3-4,7-9,11,16-17,25-26H,2,5-6,10H2,1H3,(H,22,23,24).
What are the key properties of 1-[2-[[5-methyl-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-methyl-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 398.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-methyl-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 88878180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).