(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H26FN5O3S — CID 41189855

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26FN5O3S/c1-14(28(3)4)21-26-27-23(29(21)18-8-6-17(24)7-9-18)33-15(2)22(30)25-12-16-5-10-19-20(11-16)32-13-31-19/h5-11,14-15H,12-13H2,1-4H3,(H,25,30)/t14-,15+/m0/s1
InChIKeyQJYUVGWUEFOKIY-LSDHHAIUSA-N
MW471.56 g/mol
LogP3.55
Rot. Bonds8

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41189855) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41189855
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26FN5O3S/c1-14(28(3)4)21-26-27-23(29(21)18-8-6-17(24)7-9-18)33-15(2)22(30)25-12-16-5-10-19-20(11-16)32-13-31-19/h5-11,14-15H,12-13H2,1-4H3,(H,25,30)/t14-,15+/m0/s1
InChIKeyQJYUVGWUEFOKIY-LSDHHAIUSA-N
XLogP3.55
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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CID 4566940
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
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CID 2116224
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
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(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
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(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2633336
(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
CID 99845408
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51640061

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41189855) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QJYUVGWUEFOKIY-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-14(28(3)4)21-26-27-23(29(21)18-8-6-17(24)7-9-18)33-15(2)22(30)25-12-16-5-10-19-20(11-16)32-13-31-19/h5-11,14-15H,12-13H2,1-4H3,(H,25,30)/t14-,15+/m0/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 471.56 g/mol, XLogP of 3.55, 8 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-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41189855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).