1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea

C22H23N7O2S — CID 118381435

IUPAC1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCc4ncsc4C3)c2cn1)c1ccccc1
InChIInChI=1S/C22H23N7O2S/c1-13(30)20(14-5-3-2-4-6-14)26-22(31)25-19-9-17-15(10-23-19)21(28-27-17)29-8-7-16-18(11-29)32-12-24-16/h2-6,9-10,12-13,20,30H,7-8,11H2,1H3,(H,27,28)(H2,23,25,26,31)/t13-,20-/m1/s1
InChIKeyYBHIXJVAXABNNY-ZUOKHONESA-N
MW449.54 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea

1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea (PubChem CID 118381435) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea
PubChem CID118381435
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea
SMILESC[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCc4ncsc4C3)c2cn1)c1ccccc1
InChIInChI=1S/C22H23N7O2S/c1-13(30)20(14-5-3-2-4-6-14)26-22(31)25-19-9-17-15(10-23-19)21(28-27-17)29-8-7-16-18(11-29)32-12-24-16/h2-6,9-10,12-13,20,30H,7-8,11H2,1H3,(H,27,28)(H2,23,25,26,31)/t13-,20-/m1/s1
InChIKeyYBHIXJVAXABNNY-ZUOKHONESA-N
XLogP3.22
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
The IUPAC name of 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea (CID 118381435) is 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea.
What is the SMILES notation for 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
The canonical SMILES for 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea is C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCc4ncsc4C3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
The InChIKey is YBHIXJVAXABNNY-ZUOKHONESA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-13(30)20(14-5-3-2-4-6-14)26-22(31)25-19-9-17-15(10-23-19)21(28-27-17)29-8-7-16-18(11-29)32-12-24-16/h2-6,9-10,12-13,20,30H,7-8,11H2,1H3,(H,27,28)(H2,23,25,26,31)/t13-,20-/m1/s1.
What are the key properties of 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea?
1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea has a molecular weight of 449.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S,2R)-2-hydroxy-1-phenylpropyl]urea is sourced from PubChem (CID 118381435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).