5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole

C18H22N4S — CID 146572797

IUPAC5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole
SMILESCc1ccc2sc(CC(C)(C)c3cc4n(n3)CCNC4)nc2c1
InChIInChI=1S/C18H22N4S/c1-12-4-5-15-14(8-12)20-17(23-15)10-18(2,3)16-9-13-11-19-6-7-22(13)21-16/h4-5,8-9,19H,6-7,10-11H2,1-3H3
InChIKeyMPDPVMLRRAWQPX-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.42
Rot. Bonds3

About 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole

5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole (PubChem CID 146572797) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole
PubChem CID146572797
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole
SMILESCc1ccc2sc(CC(C)(C)c3cc4n(n3)CCNC4)nc2c1
InChIInChI=1S/C18H22N4S/c1-12-4-5-15-14(8-12)20-17(23-15)10-18(2,3)16-9-13-11-19-6-7-22(13)21-16/h4-5,8-9,19H,6-7,10-11H2,1-3H3
InChIKeyMPDPVMLRRAWQPX-UHFFFAOYSA-N
XLogP3.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole (CID 146572797) is 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole is Cc1ccc2sc(CC(C)(C)c3cc4n(n3)CCNC4)nc2c1.
What is the InChIKey of 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole?
The InChIKey is MPDPVMLRRAWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-12-4-5-15-14(8-12)20-17(23-15)10-18(2,3)16-9-13-11-19-6-7-22(13)21-16/h4-5,8-9,19H,6-7,10-11H2,1-3H3.
What are the key properties of 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole?
5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole has a molecular weight of 326.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-methyl-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propyl]-1,3-benzothiazole is sourced from PubChem (CID 146572797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).