N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide

C25H29N5O2S — CID 112777437

IUPACN-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H29N5O2S/c1-18(24(32)20-11-13-21(14-12-20)26-19(2)31)33-25-28-27-23(17-29-15-7-4-8-16-29)30(25)22-9-5-3-6-10-22/h3,5-6,9-14,18H,4,7-8,15-17H2,1-2H3,(H,26,31)
InChIKeyWMAVSXKFFQPXAE-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.58
Rot. Bonds8

About N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide

N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (PubChem CID 112777437) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
PubChem CID112777437
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H29N5O2S/c1-18(24(32)20-11-13-21(14-12-20)26-19(2)31)33-25-28-27-23(17-29-15-7-4-8-16-29)30(25)22-9-5-3-6-10-22/h3,5-6,9-14,18H,4,7-8,15-17H2,1-2H3,(H,26,31)
InChIKeyWMAVSXKFFQPXAE-UHFFFAOYSA-N
XLogP4.58
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777473
(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
N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458300
(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 40798231
(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798431
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29384568
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41084119
(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013050
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide (CID 112777437) is N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
The InChIKey is WMAVSXKFFQPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-18(24(32)20-11-13-21(14-12-20)26-19(2)31)33-25-28-27-23(17-29-15-7-4-8-16-29)30(25)22-9-5-3-6-10-22/h3,5-6,9-14,18H,4,7-8,15-17H2,1-2H3,(H,26,31).
What are the key properties of N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide?
N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide is sourced from PubChem (CID 112777437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).