3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

C20H26N6OS2 — CID 31328450

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCSc1nc2nc(C)c(CCC(=O)N3CCN(Cc4cccs4)CC3)c(C)n2n1
InChIInChI=1S/C20H26N6OS2/c1-14-17(15(2)26-19(21-14)22-20(23-26)28-3)6-7-18(27)25-10-8-24(9-11-25)13-16-5-4-12-29-16/h4-5,12H,6-11,13H2,1-3H3
InChIKeyVWENTIDCCMJFLC-UHFFFAOYSA-N
MW430.60 g/mol
LogP2.80
Rot. Bonds6

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 31328450) has the molecular formula C20H26N6OS2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID31328450
Molecular FormulaC20H26N6OS2
Molecular Weight430.60 g/mol
Exact Mass430.16
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCSc1nc2nc(C)c(CCC(=O)N3CCN(Cc4cccs4)CC3)c(C)n2n1
InChIInChI=1S/C20H26N6OS2/c1-14-17(15(2)26-19(21-14)22-20(23-26)28-3)6-7-18(27)25-10-8-24(9-11-25)13-16-5-4-12-29-16/h4-5,12H,6-11,13H2,1-3H3
InChIKeyVWENTIDCCMJFLC-UHFFFAOYSA-N
XLogP2.80
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 24550756
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 30337194
N-[1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41247054
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 16577042
1-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 17392294
2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27807108
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 9476800
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615
4-[[4-[3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 22109268
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]propanamide
CID 24550874
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 31328450) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is CSc1nc2nc(C)c(CCC(=O)N3CCN(Cc4cccs4)CC3)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is VWENTIDCCMJFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2/c1-14-17(15(2)26-19(21-14)22-20(23-26)28-3)6-7-18(27)25-10-8-24(9-11-25)13-16-5-4-12-29-16/h4-5,12H,6-11,13H2,1-3H3.
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 430.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 31328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).