N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C25H31N5O3S — CID 24500119

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H31N5O3S/c1-18(23(31)26-17-19-12-13-21(32-2)22(16-19)33-3)34-25-28-27-24(29-14-8-5-9-15-29)30(25)20-10-6-4-7-11-20/h4,6-7,10-13,16,18H,5,8-9,14-15,17H2,1-3H3,(H,26,31)
InChIKeyVCDDGHQGBJSZRG-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.07
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 24500119) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID24500119
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H31N5O3S/c1-18(23(31)26-17-19-12-13-21(32-2)22(16-19)33-3)34-25-28-27-24(29-14-8-5-9-15-29)30(25)20-10-6-4-7-11-20/h4,6-7,10-13,16,18H,5,8-9,14-15,17H2,1-3H3,(H,26,31)
InChIKeyVCDDGHQGBJSZRG-UHFFFAOYSA-N
XLogP4.07
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
(3R)-3-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 27778936
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 43032230
N-(cyclohexylmethyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55385621
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46826193
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24604189
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559213

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 24500119) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc(CNC(=O)C(C)Sc2nnc(N3CCCCC3)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VCDDGHQGBJSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-18(23(31)26-17-19-12-13-21(32-2)22(16-19)33-3)34-25-28-27-24(29-14-8-5-9-15-29)30(25)20-10-6-4-7-11-20/h4,6-7,10-13,16,18H,5,8-9,14-15,17H2,1-3H3,(H,26,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 481.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 24500119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).