(1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol

C21H20N6O3S2 — CID 25235272

IUPAC(1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
SMILESCc1cccnc1Sc1cnc(Nc2nc([C@H](O)CO)ns2)c(Oc2cccnc2C)c1
InChIInChI=1S/C21H20N6O3S2/c1-12-5-3-8-23-20(12)31-14-9-17(30-16-6-4-7-22-13(16)2)19(24-10-14)26-21-25-18(27-32-21)15(29)11-28/h3-10,15,28-29H,11H2,1-2H3,(H,24,25,26,27)/t15-/m1/s1
InChIKeyDJQAULLKZIVFSZ-OAHLLOKOSA-N
MW468.56 g/mol
LogP4.05
Rot. Bonds8

About (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol

(1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol (PubChem CID 25235272) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
PubChem CID25235272
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name(1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
SMILESCc1cccnc1Sc1cnc(Nc2nc([C@H](O)CO)ns2)c(Oc2cccnc2C)c1
InChIInChI=1S/C21H20N6O3S2/c1-12-5-3-8-23-20(12)31-14-9-17(30-16-6-4-7-22-13(16)2)19(24-10-14)26-21-25-18(27-32-21)15(29)11-28/h3-10,15,28-29H,11H2,1-2H3,(H,24,25,26,27)/t15-/m1/s1
InChIKeyDJQAULLKZIVFSZ-OAHLLOKOSA-N
XLogP4.05
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol (CID 25235272) is (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol is Cc1cccnc1Sc1cnc(Nc2nc([C@H](O)CO)ns2)c(Oc2cccnc2C)c1.
What is the InChIKey of (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?
The InChIKey is DJQAULLKZIVFSZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-12-5-3-8-23-20(12)31-14-9-17(30-16-6-4-7-22-13(16)2)19(24-10-14)26-21-25-18(27-32-21)15(29)11-28/h3-10,15,28-29H,11H2,1-2H3,(H,24,25,26,27)/t15-/m1/s1.
What are the key properties of (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?
(1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol has a molecular weight of 468.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(3-methyl-2-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol is sourced from PubChem (CID 25235272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).