3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C17H20N6OS — CID 9116967

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H20N6OS/c1-10-12(11(2)23-16(20-10)18-9-19-23)7-8-15(24)22-17-21-13-5-3-4-6-14(13)25-17/h9H,3-8H2,1-2H3,(H,21,22,24)
InChIKeyACUBWEHBBWMBMW-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.65
Rot. Bonds4

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 9116967) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID9116967
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H20N6OS/c1-10-12(11(2)23-16(20-10)18-9-19-23)7-8-15(24)22-17-21-13-5-3-4-6-14(13)25-17/h9H,3-8H2,1-2H3,(H,21,22,24)
InChIKeyACUBWEHBBWMBMW-UHFFFAOYSA-N
XLogP2.65
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 9116967) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ACUBWEHBBWMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-10-12(11(2)23-16(20-10)18-9-19-23)7-8-15(24)22-17-21-13-5-3-4-6-14(13)25-17/h9H,3-8H2,1-2H3,(H,21,22,24).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 356.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 9116967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).