1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone

C22H26N2O4S — CID 58554320

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone
SMILESCCC(c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)N1CCOCC1
InChIInChI=1S/C22H26N2O4S/c1-2-16(24-7-9-26-10-8-24)19-13-23-21(29-19)12-20(25)22(5-6-22)15-3-4-17-18(11-15)28-14-27-17/h3-4,11,13,16H,2,5-10,12,14H2,1H3
InChIKeyHCSZOKCHAVBNAE-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.50
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 58554320) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone
PubChem CID58554320
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone
SMILESCCC(c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)N1CCOCC1
InChIInChI=1S/C22H26N2O4S/c1-2-16(24-7-9-26-10-8-24)19-13-23-21(29-19)12-20(25)22(5-6-22)15-3-4-17-18(11-15)28-14-27-17/h3-4,11,13,16H,2,5-10,12,14H2,1H3
InChIKeyHCSZOKCHAVBNAE-UHFFFAOYSA-N
XLogP3.50
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58048549
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
1-[1-(3,4-dimethylphenyl)cyclopropyl]-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]-phenylmethyl]-1,3-thiazol-2-yl]ethanone
CID 58048500
2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58048532
1-(1-phenylcyclopropyl)-2-[5-(1-phenylethyl)-1,3-thiazol-2-yl]ethanone
CID 58554324
1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one
CID 58346999
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylpropyl)cyclopentane-1-carboxamide
CID 56684429
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-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
CID 147471865

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone (CID 58554320) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone is CCC(c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)N1CCOCC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is HCSZOKCHAVBNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-16(24-7-9-26-10-8-24)19-13-23-21(29-19)12-20(25)22(5-6-22)15-3-4-17-18(11-15)28-14-27-17/h3-4,11,13,16H,2,5-10,12,14H2,1H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 414.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(1-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58554320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).