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

C17H22ClN5OS — CID 24791365

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-15-3-2-8-23(10-15)9-13-4-6-14(18)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,24)
InChIKeyPASQABFEWAPNQO-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.34
Rot. Bonds6

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

N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24791365) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24791365
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-15-3-2-8-23(10-15)9-13-4-6-14(18)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,24)
InChIKeyPASQABFEWAPNQO-UHFFFAOYSA-N
XLogP2.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24791365) is N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PASQABFEWAPNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-15-3-2-8-23(10-15)9-13-4-6-14(18)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,24).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 379.92 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24791365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).