2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide

C26H35ClN6OS — CID 20967765

IUPAC2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
SMILESCCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1
InChIInChI=1S/C26H35ClN6OS/c1-4-21-11-7-8-14-32(21)15-9-13-28-24(34)17-35-26-30-25-29-18(2)22(19(3)33(25)31-26)16-20-10-5-6-12-23(20)27/h5-6,10,12,21H,4,7-9,11,13-17H2,1-3H3,(H,28,34)
InChIKeyQGQUDOUKTKQQPU-UHFFFAOYSA-N
MW515.13 g/mol
LogP4.85
Rot. Bonds10

About 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide (PubChem CID 20967765) has the molecular formula C26H35ClN6OS and a molecular weight of 515.13 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
PubChem CID20967765
Molecular FormulaC26H35ClN6OS
Molecular Weight515.13 g/mol
Exact Mass514.23
IUPAC Name2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
SMILESCCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1
InChIInChI=1S/C26H35ClN6OS/c1-4-21-11-7-8-14-32(21)15-9-13-28-24(34)17-35-26-30-25-29-18(2)22(19(3)33(25)31-26)16-20-10-5-6-12-23(20)27/h5-6,10,12,21H,4,7-9,11,13-17H2,1-3H3,(H,28,34)
InChIKeyQGQUDOUKTKQQPU-UHFFFAOYSA-N
XLogP4.85
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.13
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide (CID 20967765) is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide is CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1.
What is the InChIKey of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
The InChIKey is QGQUDOUKTKQQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6OS/c1-4-21-11-7-8-14-32(21)15-9-13-28-24(34)17-35-26-30-25-29-18(2)22(19(3)33(25)31-26)16-20-10-5-6-12-23(20)27/h5-6,10,12,21H,4,7-9,11,13-17H2,1-3H3,(H,28,34).
What are the key properties of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide?
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide has a molecular weight of 515.13 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 20967765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).