3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C22H23N5O2S — CID 95788549

IUPAC3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESC[C@@H](Cc1ccc2ccccc2n1)Sc1nnc(CCC(N)=O)n1Cc1ccco1
InChIInChI=1S/C22H23N5O2S/c1-15(13-17-9-8-16-5-2-3-7-19(16)24-17)30-22-26-25-21(11-10-20(23)28)27(22)14-18-6-4-12-29-18/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,28)/t15-/m0/s1
InChIKeyWKMIHALVVPYDRQ-HNNXBMFYSA-N
MW421.53 g/mol
LogP3.61
Rot. Bonds9

About 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 95788549) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID95788549
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESC[C@@H](Cc1ccc2ccccc2n1)Sc1nnc(CCC(N)=O)n1Cc1ccco1
InChIInChI=1S/C22H23N5O2S/c1-15(13-17-9-8-16-5-2-3-7-19(16)24-17)30-22-26-25-21(11-10-20(23)28)27(22)14-18-6-4-12-29-18/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,28)/t15-/m0/s1
InChIKeyWKMIHALVVPYDRQ-HNNXBMFYSA-N
XLogP3.61
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 42936208
3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 42941068
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55540839
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067
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-[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-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46510785

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 95788549) is 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide is C[C@@H](Cc1ccc2ccccc2n1)Sc1nnc(CCC(N)=O)n1Cc1ccco1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WKMIHALVVPYDRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15(13-17-9-8-16-5-2-3-7-19(16)24-17)30-22-26-25-21(11-10-20(23)28)27(22)14-18-6-4-12-29-18/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,28)/t15-/m0/s1.
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 421.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 95788549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).