N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide

C19H20N4O3S — CID 24627819

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13(19-21-15-8-4-6-10-17(15)27-19)22(2)18(24)11-12-20-14-7-3-5-9-16(14)23(25)26/h3-10,13,20H,11-12H2,1-2H3
InChIKeyRGXAYCMUUJKVTH-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.23
Rot. Bonds7

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide (PubChem CID 24627819) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
PubChem CID24627819
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13(19-21-15-8-4-6-10-17(15)27-19)22(2)18(24)11-12-20-14-7-3-5-9-16(14)23(25)26/h3-10,13,20H,11-12H2,1-2H3
InChIKeyRGXAYCMUUJKVTH-UHFFFAOYSA-N
XLogP4.23
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9469050
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-[2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 112795505
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
CID 24686395

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide (CID 24627819) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide is CC(c1nc2ccccc2s1)N(C)C(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide?
The InChIKey is RGXAYCMUUJKVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13(19-21-15-8-4-6-10-17(15)27-19)22(2)18(24)11-12-20-14-7-3-5-9-16(14)23(25)26/h3-10,13,20H,11-12H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide has a molecular weight of 384.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 24627819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).