1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea

C19H22N6OS — CID 88574837

IUPAC1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
SMILESCNC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2
InChIInChI=1S/C19H22N6OS/c1-10(2)25-16-13(15(24-25)12-6-5-11(3)21-9-12)7-8-14-17(16)27-19(22-14)23-18(26)20-4/h5-6,9-10H,7-8H2,1-4H3,(H2,20,22,23,26)
InChIKeyUEDCAJZZBSTVBA-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.81
Rot. Bonds3

About 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea

1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea (PubChem CID 88574837) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
PubChem CID88574837
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
SMILESCNC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2
InChIInChI=1S/C19H22N6OS/c1-10(2)25-16-13(15(24-25)12-6-5-11(3)21-9-12)7-8-14-17(16)27-19(22-14)23-18(26)20-4/h5-6,9-10H,7-8H2,1-4H3,(H2,20,22,23,26)
InChIKeyUEDCAJZZBSTVBA-UHFFFAOYSA-N
XLogP3.81
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
The IUPAC name of 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea (CID 88574837) is 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea.
What is the SMILES notation for 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
The canonical SMILES for 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea is CNC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1C(C)C)CC2.
What is the InChIKey of 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
The InChIKey is UEDCAJZZBSTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-10(2)25-16-13(15(24-25)12-6-5-11(3)21-9-12)7-8-14-17(16)27-19(22-14)23-18(26)20-4/h5-6,9-10H,7-8H2,1-4H3,(H2,20,22,23,26).
What are the key properties of 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea has a molecular weight of 382.49 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea is sourced from PubChem (CID 88574837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).