2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

C25H27N5OS — CID 97064816

IUPAC2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESCSCC[C@@H](NC(=O)CN(Cc1ccccc1)c1ccccc1)c1nnc2ccccn12
InChIInChI=1S/C25H27N5OS/c1-32-17-15-22(25-28-27-23-14-8-9-16-30(23)25)26-24(31)19-29(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-14,16,22H,15,17-19H2,1H3,(H,26,31)/t22-/m1/s1
InChIKeyJRTYYXJOPAFQQS-JOCHJYFZSA-N
MW445.59 g/mol
LogP4.35
Rot. Bonds10

About 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (PubChem CID 97064816) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
PubChem CID97064816
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESCSCC[C@@H](NC(=O)CN(Cc1ccccc1)c1ccccc1)c1nnc2ccccn12
InChIInChI=1S/C25H27N5OS/c1-32-17-15-22(25-28-27-23-14-8-9-16-30(23)25)26-24(31)19-29(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-14,16,22H,15,17-19H2,1H3,(H,26,31)/t22-/m1/s1
InChIKeyJRTYYXJOPAFQQS-JOCHJYFZSA-N
XLogP4.35
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767
4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
3-(3-chlorophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 51278371
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
2-(2-ethylphenoxy)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55458850
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51268673
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-thiophen-2-ylbutanamide
CID 51279614
4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
CID 120594914

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The IUPAC name of 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (CID 97064816) is 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.
What is the SMILES notation for 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The canonical SMILES for 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is CSCC[C@@H](NC(=O)CN(Cc1ccccc1)c1ccccc1)c1nnc2ccccn12.
What is the InChIKey of 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The InChIKey is JRTYYXJOPAFQQS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-32-17-15-22(25-28-27-23-14-8-9-16-30(23)25)26-24(31)19-29(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-14,16,22H,15,17-19H2,1H3,(H,26,31)/t22-/m1/s1.
What are the key properties of 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is sourced from PubChem (CID 97064816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).