1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C21H21N5O3S2 — CID 59443695

IUPAC1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cc(Oc2cc(Sc3ccccc3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1
InChIInChI=1S/C21H21N5O3S2/c1-13-8-19(26(2)25-13)29-18-9-15(31-14-6-4-3-5-7-14)10-22-20(18)24-21-23-16(12-30-21)17(28)11-27/h3-10,12,17,27-28H,11H2,1-2H3,(H,22,23,24)
InChIKeyWZBHKXUKCZHHQE-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.29
Rot. Bonds8

About 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443695) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443695
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cc(Oc2cc(Sc3ccccc3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1
InChIInChI=1S/C21H21N5O3S2/c1-13-8-19(26(2)25-13)29-18-9-15(31-14-6-4-3-5-7-14)10-22-20(18)24-21-23-16(12-30-21)17(28)11-27/h3-10,12,17,27-28H,11H2,1-2H3,(H,22,23,24)
InChIKeyWZBHKXUKCZHHQE-UHFFFAOYSA-N
XLogP4.29
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443695) is 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1cc(Oc2cc(Sc3ccccc3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1.
What is the InChIKey of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is WZBHKXUKCZHHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-13-8-19(26(2)25-13)29-18-9-15(31-14-6-4-3-5-7-14)10-22-20(18)24-21-23-16(12-30-21)17(28)11-27/h3-10,12,17,27-28H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 455.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-phenylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).