1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

C21H19N3O3S — CID 84564792

IUPAC1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3csc(Nc4ccc5c(c4)OCO5)n3)cc2CC1C
InChIInChI=1S/C21H19N3O3S/c1-12-7-15-8-14(3-5-18(15)24(12)13(2)25)17-10-28-21(23-17)22-16-4-6-19-20(9-16)27-11-26-19/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,23)
InChIKeyGFRQGZKORVTWIU-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.58
Rot. Bonds3

About 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 84564792) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID84564792
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3csc(Nc4ccc5c(c4)OCO5)n3)cc2CC1C
InChIInChI=1S/C21H19N3O3S/c1-12-7-15-8-14(3-5-18(15)24(12)13(2)25)17-10-28-21(23-17)22-16-4-6-19-20(9-16)27-11-26-19/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,23)
InChIKeyGFRQGZKORVTWIU-UHFFFAOYSA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
CID 84564736
N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 1458133
N-(1,3-benzodioxol-5-yl)-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58911009
4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910672
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
N-[4-[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 7405771
N-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 92969218
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
4-[4-(diethylamino)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 58910493
4-methyl-N-[4-[(2R)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 1458875
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110492864

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 84564792) is 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(-c3csc(Nc4ccc5c(c4)OCO5)n3)cc2CC1C.
What is the InChIKey of 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is GFRQGZKORVTWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-7-15-8-14(3-5-18(15)24(12)13(2)25)17-10-28-21(23-17)22-16-4-6-19-20(9-16)27-11-26-19/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,23).
What are the key properties of 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 393.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 84564792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).