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

C22H28N6OS — CID 158765022

IUPAC1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
SMILESCCCc1ccc(-c2nn(C(C)C)c3c2C(C)Cc2nc(NC(=O)NC)sc2-3)cn1
InChIInChI=1S/C22H28N6OS/c1-6-7-15-9-8-14(11-24-15)18-17-13(4)10-16-20(19(17)28(27-18)12(2)3)30-22(25-16)26-21(29)23-5/h8-9,11-13H,6-7,10H2,1-5H3,(H2,23,25,26,29)
InChIKeyIPDMLWNFSYLWOS-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.01
Rot. Bonds5

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

1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea (PubChem CID 158765022) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
PubChem CID158765022
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
SMILESCCCc1ccc(-c2nn(C(C)C)c3c2C(C)Cc2nc(NC(=O)NC)sc2-3)cn1
InChIInChI=1S/C22H28N6OS/c1-6-7-15-9-8-14(11-24-15)18-17-13(4)10-16-20(19(17)28(27-18)12(2)3)30-22(25-16)26-21(29)23-5/h8-9,11-13H,6-7,10H2,1-5H3,(H2,23,25,26,29)
InChIKeyIPDMLWNFSYLWOS-UHFFFAOYSA-N
XLogP5.01
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
The IUPAC name of 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea (CID 158765022) is 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea.
What is the SMILES notation for 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
The canonical SMILES for 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea is CCCc1ccc(-c2nn(C(C)C)c3c2C(C)Cc2nc(NC(=O)NC)sc2-3)cn1.
What is the InChIKey of 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
The InChIKey is IPDMLWNFSYLWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-6-7-15-9-8-14(11-24-15)18-17-13(4)10-16-20(19(17)28(27-18)12(2)3)30-22(25-16)26-21(29)23-5/h8-9,11-13H,6-7,10H2,1-5H3,(H2,23,25,26,29).
What are the key properties of 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea?
1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea has a molecular weight of 424.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea is sourced from PubChem (CID 158765022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).