2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide

C29H30ClN5O2S — CID 16515361

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C29H30ClN5O2S/c30-23-14-15-26(37-24-12-6-2-7-13-24)25(18-23)31-28(36)21-38-29-33-32-27(20-34-16-8-3-9-17-34)35(29)19-22-10-4-1-5-11-22/h1-2,4-7,10-15,18H,3,8-9,16-17,19-21H2,(H,31,36)
InChIKeyQHLXZNBYHUWUKX-UHFFFAOYSA-N
MW548.11 g/mol
LogP6.49
Rot. Bonds10

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide (PubChem CID 16515361) has the molecular formula C29H30ClN5O2S and a molecular weight of 548.11 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
PubChem CID16515361
Molecular FormulaC29H30ClN5O2S
Molecular Weight548.11 g/mol
Exact Mass547.18
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C29H30ClN5O2S/c30-23-14-15-26(37-24-12-6-2-7-13-24)25(18-23)31-28(36)21-38-29-33-32-27(20-34-16-8-3-9-17-34)35(29)19-22-10-4-1-5-11-22/h1-2,4-7,10-15,18H,3,8-9,16-17,19-21H2,(H,31,36)
InChIKeyQHLXZNBYHUWUKX-UHFFFAOYSA-N
XLogP6.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16515351
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 16515348
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30697246
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777412
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16542750
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
N-(5-chloro-2-phenoxyphenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924914
(3R)-1-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9304566
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-(4-acetamidophenyl)sulfanyl-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 24676484

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide (CID 16515361) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide is O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
The InChIKey is QHLXZNBYHUWUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2S/c30-23-14-15-26(37-24-12-6-2-7-13-24)25(18-23)31-28(36)21-38-29-33-32-27(20-34-16-8-3-9-17-34)35(29)19-22-10-4-1-5-11-22/h1-2,4-7,10-15,18H,3,8-9,16-17,19-21H2,(H,31,36).
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide has a molecular weight of 548.11 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide is sourced from PubChem (CID 16515361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).