1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C21H22N6OS2 — CID 41367930

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCC[C@H]3c3nc4ccccc4s3)c(C)n2n1
InChIInChI=1S/C21H22N6OS2/c1-12-14(13(2)27-20(22-12)24-21(25-27)29-3)11-18(28)26-10-6-8-16(26)19-23-15-7-4-5-9-17(15)30-19/h4-5,7,9,16H,6,8,10-11H2,1-3H3/t16-/m0/s1
InChIKeyPXTLXNPYGNWTIR-INIZCTEOSA-N
MW438.58 g/mol
LogP3.98
Rot. Bonds4

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 41367930) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
PubChem CID41367930
Molecular FormulaC21H22N6OS2
Molecular Weight438.58 g/mol
Exact Mass438.13
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCC[C@H]3c3nc4ccccc4s3)c(C)n2n1
InChIInChI=1S/C21H22N6OS2/c1-12-14(13(2)27-20(22-12)24-21(25-27)29-3)11-18(28)26-10-6-8-16(26)19-23-15-7-4-5-9-17(15)30-19/h4-5,7,9,16H,6,8,10-11H2,1-3H3/t16-/m0/s1
InChIKeyPXTLXNPYGNWTIR-INIZCTEOSA-N
XLogP3.98
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 55925202
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 55416025
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 134005126
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 24544566
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide
CID 55545821
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 41367930) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is CSc1nc2nc(C)c(CC(=O)N3CCC[C@H]3c3nc4ccccc4s3)c(C)n2n1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The InChIKey is PXTLXNPYGNWTIR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6OS2/c1-12-14(13(2)27-20(22-12)24-21(25-27)29-3)11-18(28)26-10-6-8-16(26)19-23-15-7-4-5-9-17(15)30-19/h4-5,7,9,16H,6,8,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 438.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 41367930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).