2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C22H19ClN2O3S — CID 58048549

IUPAC2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESN[C@@H](c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O3S/c23-15-4-2-1-3-14(15)21(24)18-11-25-20(29-18)10-19(26)22(7-8-22)13-5-6-16-17(9-13)28-12-27-16/h1-6,9,11,21H,7-8,10,12,24H2/t21-/m1/s1
InChIKeyDEYVRGXHMKHYLN-OAQYLSRUSA-N
MW426.93 g/mol
LogP4.42
Rot. Bonds6

About 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58048549) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58048549
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESN[C@@H](c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O3S/c23-15-4-2-1-3-14(15)21(24)18-11-25-20(29-18)10-19(26)22(7-8-22)13-5-6-16-17(9-13)28-12-27-16/h1-6,9,11,21H,7-8,10,12,24H2/t21-/m1/s1
InChIKeyDEYVRGXHMKHYLN-OAQYLSRUSA-N
XLogP4.42
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
CID 58554491
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone
CID 58554382
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 160807046
5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine
CID 126486848
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone
CID 147381779
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone
CID 58554320
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide
CID 69241847
N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 129260316
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609794
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609961
N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 58048589
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609789

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58048549) is 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone is N[C@@H](c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.
What is the InChIKey of 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is DEYVRGXHMKHYLN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c23-15-4-2-1-3-14(15)21(24)18-11-25-20(29-18)10-19(26)22(7-8-22)13-5-6-16-17(9-13)28-12-27-16/h1-6,9,11,21H,7-8,10,12,24H2/t21-/m1/s1.
What are the key properties of 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 426.93 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58048549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).