(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide

C24H26ClN3O3 — CID 92582222

IUPAC(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide
SMILESC[C@@H](Cn1cc(Cl)cn1)C(=O)N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26ClN3O3/c1-17(15-28-16-20(25)14-26-28)24(29)27-21(9-7-18-5-3-2-4-6-18)19-8-10-22-23(13-19)31-12-11-30-22/h2-6,8,10,13-14,16-17,21H,7,9,11-12,15H2,1H3,(H,27,29)/t17-,21-/m0/s1
InChIKeyPWKYODZEOSVZCQ-UWJYYQICSA-N
MW439.94 g/mol
LogP4.43
Rot. Bonds8

About (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide

(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide (PubChem CID 92582222) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide
PubChem CID92582222
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide
SMILESC[C@@H](Cn1cc(Cl)cn1)C(=O)N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26ClN3O3/c1-17(15-28-16-20(25)14-26-28)24(29)27-21(9-7-18-5-3-2-4-6-18)19-8-10-22-23(13-19)31-12-11-30-22/h2-6,8,10,13-14,16-17,21H,7,9,11-12,15H2,1H3,(H,27,29)/t17-,21-/m0/s1
InChIKeyPWKYODZEOSVZCQ-UWJYYQICSA-N
XLogP4.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 92581970
3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-phenylpropyl)propanamide
CID 19570387
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51590172
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenoxyethyl]-2-methylpropanamide
CID 18340878
2-(4-chloropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19538420
N-(1,3-diphenylpropyl)-2-methyl-3-(methylamino)propanamide
CID 119737624
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 46969370
3-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 51277981
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-4-carboxamide
CID 133230458

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide?
The IUPAC name of (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide (CID 92582222) is (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide?
The canonical SMILES for (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide is C[C@@H](Cn1cc(Cl)cn1)C(=O)N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide?
The InChIKey is PWKYODZEOSVZCQ-UWJYYQICSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-17(15-28-16-20(25)14-26-28)24(29)27-21(9-7-18-5-3-2-4-6-18)19-8-10-22-23(13-19)31-12-11-30-22/h2-6,8,10,13-14,16-17,21H,7,9,11-12,15H2,1H3,(H,27,29)/t17-,21-/m0/s1.
What are the key properties of (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide?
(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide has a molecular weight of 439.94 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide is sourced from PubChem (CID 92582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).