(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H18N4O4S — CID 2470594

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4S/c1-14(21(27)23-15-9-10-17-19(12-15)30-13-29-17)31-22-25-24-20(18-8-5-11-28-18)26(22)16-6-3-2-4-7-16/h2-12,14H,13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyXYQVDYRHHJQEDY-CQSZACIVSA-N
MW434.48 g/mol
LogP4.38
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2470594) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2470594
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4S/c1-14(21(27)23-15-9-10-17-19(12-15)30-13-29-17)31-22-25-24-20(18-8-5-11-28-18)26(22)16-6-3-2-4-7-16/h2-12,14H,13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyXYQVDYRHHJQEDY-CQSZACIVSA-N
XLogP4.38
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967916
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41157038
(2S)-N-(4-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1128390
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55320467
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014707
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40812864
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41138554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42968731
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46670541
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2470594) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XYQVDYRHHJQEDY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14(21(27)23-15-9-10-17-19(12-15)30-13-29-17)31-22-25-24-20(18-8-5-11-28-18)26(22)16-6-3-2-4-7-16/h2-12,14H,13H2,1H3,(H,23,27)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 434.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2470594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).