3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

C22H27N5O3S — CID 55465975

IUPAC3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
SMILESCOc1ccc(C(CC(=O)NC(CCSC)c2nnc3ccccn23)NC(C)=O)cc1
InChIInChI=1S/C22H27N5O3S/c1-15(28)23-19(16-7-9-17(30-2)10-8-16)14-21(29)24-18(11-13-31-3)22-26-25-20-6-4-5-12-27(20)22/h4-10,12,18-19H,11,13-14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyCFANWSOLHPVYBD-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.92
Rot. Bonds10

About 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (PubChem CID 55465975) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
PubChem CID55465975
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
SMILESCOc1ccc(C(CC(=O)NC(CCSC)c2nnc3ccccn23)NC(C)=O)cc1
InChIInChI=1S/C22H27N5O3S/c1-15(28)23-19(16-7-9-17(30-2)10-8-16)14-21(29)24-18(11-13-31-3)22-26-25-20-6-4-5-12-27(20)22/h4-10,12,18-19H,11,13-14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyCFANWSOLHPVYBD-UHFFFAOYSA-N
XLogP2.92
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
CID 120594914
1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121240686
3-(4-chlorophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-pyrrol-1-ylpropanamide
CID 121240334
4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91823099
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 86207145
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (CID 55465975) is 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is COc1ccc(C(CC(=O)NC(CCSC)c2nnc3ccccn23)NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
The InChIKey is CFANWSOLHPVYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15(28)23-19(16-7-9-17(30-2)10-8-16)14-21(29)24-18(11-13-31-3)22-26-25-20-6-4-5-12-27(20)22/h4-10,12,18-19H,11,13-14H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?
3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide has a molecular weight of 441.56 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is sourced from PubChem (CID 55465975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).