N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25ClN6OS — CID 1034592

IUPACN-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1CCN1CCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN6OS/c23-18-7-4-8-19(14-18)25-20(30)16-31-22-27-26-21(17-6-5-9-24-15-17)29(22)13-12-28-10-2-1-3-11-28/h4-9,14-15H,1-3,10-13,16H2,(H,25,30)
InChIKeyKMRMKJWLTIQWEM-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.21
Rot. Bonds8

About N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1034592) has the molecular formula C22H25ClN6OS and a molecular weight of 457.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1034592
Molecular FormulaC22H25ClN6OS
Molecular Weight457.00 g/mol
Exact Mass456.15
IUPAC NameN-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1CCN1CCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN6OS/c23-18-7-4-8-19(14-18)25-20(30)16-31-22-27-26-21(17-6-5-9-24-15-17)29(22)13-12-28-10-2-1-3-11-28/h4-9,14-15H,1-3,10-13,16H2,(H,25,30)
InChIKeyKMRMKJWLTIQWEM-UHFFFAOYSA-N
XLogP4.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1034592) is N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1CCN1CCCCC1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KMRMKJWLTIQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6OS/c23-18-7-4-8-19(14-18)25-20(30)16-31-22-27-26-21(17-6-5-9-24-15-17)29(22)13-12-28-10-2-1-3-11-28/h4-9,14-15H,1-3,10-13,16H2,(H,25,30).
What are the key properties of N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.00 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[4-(2-piperidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1034592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).