3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide

C20H20N6O3S — CID 46510785

IUPAC3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc2nc(CSc3nnc(CCC(N)=O)n3Cc3ccco3)cc(=O)n12
InChIInChI=1S/C20H20N6O3S/c1-13-4-2-6-17-22-14(10-19(28)26(13)17)12-30-20-24-23-18(8-7-16(21)27)25(20)11-15-5-3-9-29-15/h2-6,9-10H,7-8,11-12H2,1H3,(H2,21,27)
InChIKeyXFDQSSRKDOABCW-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.95
Rot. Bonds8

About 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide

3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 46510785) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID46510785
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc2nc(CSc3nnc(CCC(N)=O)n3Cc3ccco3)cc(=O)n12
InChIInChI=1S/C20H20N6O3S/c1-13-4-2-6-17-22-14(10-19(28)26(13)17)12-30-20-24-23-18(8-7-16(21)27)25(20)11-15-5-3-9-29-15/h2-6,9-10H,7-8,11-12H2,1H3,(H2,21,27)
InChIKeyXFDQSSRKDOABCW-UHFFFAOYSA-N
XLogP1.95
TPSA121.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43056622
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55540737
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067
3-[4-(furan-2-ylmethyl)-5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46510869
3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046121
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 55541231
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide (CID 46510785) is 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide is Cc1cccc2nc(CSc3nnc(CCC(N)=O)n3Cc3ccco3)cc(=O)n12.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is XFDQSSRKDOABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-13-4-2-6-17-22-14(10-19(28)26(13)17)12-30-20-24-23-18(8-7-16(21)27)25(20)11-15-5-3-9-29-15/h2-6,9-10H,7-8,11-12H2,1H3,(H2,21,27).
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 424.49 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 46510785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).