N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide

C23H19N3O3S — CID 55361626

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide
SMILESCC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O3S/c1-14(22(27)25-17-9-10-19-20(12-17)29-13-28-19)24-16-6-4-5-15(11-16)23-26-18-7-2-3-8-21(18)30-23/h2-12,14,24H,13H2,1H3,(H,25,27)
InChIKeyOBGSJABCVKZFAB-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.13
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide

N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide (PubChem CID 55361626) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide
PubChem CID55361626
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide
SMILESCC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O3S/c1-14(22(27)25-17-9-10-19-20(12-17)29-13-28-19)24-16-6-4-5-15(11-16)23-26-18-7-2-3-8-21(18)30-23/h2-12,14,24H,13H2,1H3,(H,25,27)
InChIKeyOBGSJABCVKZFAB-UHFFFAOYSA-N
XLogP5.13
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide
CID 55434305
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55434276
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
N-(1,3-benzodioxol-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 51248672
(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25353707
N-(1,3-benzodioxol-5-yl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605436
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-morpholin-4-ylanilino)propanamide
CID 94643859
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide (CID 55361626) is N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide is CC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide?
The InChIKey is OBGSJABCVKZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14(22(27)25-17-9-10-19-20(12-17)29-13-28-19)24-16-6-4-5-15(11-16)23-26-18-7-2-3-8-21(18)30-23/h2-12,14,24H,13H2,1H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide has a molecular weight of 417.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide is sourced from PubChem (CID 55361626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).