2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

C22H24Cl2N6OS — CID 17426961

IUPAC2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESCC(Sc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H24Cl2N6OS/c1-15(21(31)26-19-10-7-17(24)13-25-19)32-22-28-27-20(14-29-11-3-2-4-12-29)30(22)18-8-5-16(23)6-9-18/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,25,26,31)
InChIKeyCQAYEGNJQIOOFX-UHFFFAOYSA-N
MW491.45 g/mol
LogP5.07
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 17426961) has the molecular formula C22H24Cl2N6OS and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
PubChem CID17426961
Molecular FormulaC22H24Cl2N6OS
Molecular Weight491.45 g/mol
Exact Mass490.11
IUPAC Name2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESCC(Sc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H24Cl2N6OS/c1-15(21(31)26-19-10-7-17(24)13-25-19)32-22-28-27-20(14-29-11-3-2-4-12-29)30(22)18-8-5-16(23)6-9-18/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,25,26,31)
InChIKeyCQAYEGNJQIOOFX-UHFFFAOYSA-N
XLogP5.07
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25351522
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179965
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967931
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2603225
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 33162108
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33491556
(2S)-N-(5-chloro-2-pyridinyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2630257

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-(5-chloro-2-pyridinyl)propanamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (CID 17426961) is 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is CC(Sc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The InChIKey is CQAYEGNJQIOOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6OS/c1-15(21(31)26-19-10-7-17(24)13-25-19)32-22-28-27-20(14-29-11-3-2-4-12-29)30(22)18-8-5-16(23)6-9-18/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,25,26,31).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 491.45 g/mol, XLogP of 5.07, 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-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 17426961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).