2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide

C25H25ClN6OS — CID 43038907

IUPAC2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)Nc1cccc2ncccc12
InChIInChI=1S/C25H25ClN6OS/c26-18-9-11-19(12-10-18)32-23(16-31-14-2-1-3-15-31)29-30-25(32)34-17-24(33)28-22-8-4-7-21-20(22)6-5-13-27-21/h4-13H,1-3,14-17H2,(H,28,33)
InChIKeyUOCUVBHIUSIOGP-UHFFFAOYSA-N
MW493.04 g/mol
LogP5.19
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide

2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide (PubChem CID 43038907) has the molecular formula C25H25ClN6OS and a molecular weight of 493.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
PubChem CID43038907
Molecular FormulaC25H25ClN6OS
Molecular Weight493.04 g/mol
Exact Mass492.15
IUPAC Name2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)Nc1cccc2ncccc12
InChIInChI=1S/C25H25ClN6OS/c26-18-9-11-19(12-10-18)32-23(16-31-14-2-1-3-15-31)29-30-25(32)34-17-24(33)28-22-8-4-7-21-20(22)6-5-13-27-21/h4-13H,1-3,14-17H2,(H,28,33)
InChIKeyUOCUVBHIUSIOGP-UHFFFAOYSA-N
XLogP5.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-quinolin-5-ylacetamide
CID 43040259
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777412
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 41364691
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500038
N-(3,5-dichloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432771
2-(4-benzyl-1,4-diazepan-1-yl)-N-quinolin-5-ylacetamide
CID 30297224
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4034541
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33491556
N-(2,4-dichlorophenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126215009
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2229588

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide (CID 43038907) is 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide is O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)Nc1cccc2ncccc12.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The InChIKey is UOCUVBHIUSIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6OS/c26-18-9-11-19(12-10-18)32-23(16-31-14-2-1-3-15-31)29-30-25(32)34-17-24(33)28-22-8-4-7-21-20(22)6-5-13-27-21/h4-13H,1-3,14-17H2,(H,28,33).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide has a molecular weight of 493.04 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide is sourced from PubChem (CID 43038907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).