3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride

C18H25Cl2N3OS — CID 120613199

IUPAC3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)CCc1ccccc1N)CCC2.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-12-20-15-8-5-9-16(18(15)23-12)21(2)17(22)11-10-13-6-3-4-7-14(13)19;;/h3-4,6-7,16H,5,8-11,19H2,1-2H3;2*1H
InChIKeyGQHCQDVLWPXICA-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.35
Rot. Bonds4

About 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride

3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride (PubChem CID 120613199) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride
PubChem CID120613199
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)CCc1ccccc1N)CCC2.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-12-20-15-8-5-9-16(18(15)23-12)21(2)17(22)11-10-13-6-3-4-7-14(13)19;;/h3-4,6-7,16H,5,8-11,19H2,1-2H3;2*1H
InChIKeyGQHCQDVLWPXICA-UHFFFAOYSA-N
XLogP4.35
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(methylamino)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide;dihydrochloride
CID 119886861
2-[3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-3-oxopropyl]benzoic acid
CID 120551102
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide
CID 71931835
3-(2-aminophenyl)-N-cycloheptyl-N-methylpropanamide;hydrochloride
CID 120608410
3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
CID 120503984
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 126787740
3-(2-aminophenyl)-N-methyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 120608242
(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96539220
3-chloro-N-[2-[methyl-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2-oxoethyl]benzamide
CID 99116236
3-(2-aminophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)propanamide;hydrochloride
CID 120611307
3-(2-aminophenyl)-N-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide;hydrochloride
CID 120609184
2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
CID 102553749

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride (CID 120613199) is 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride is Cc1nc2c(s1)C(N(C)C(=O)CCc1ccccc1N)CCC2.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride?
The InChIKey is GQHCQDVLWPXICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c1-12-20-15-8-5-9-16(18(15)23-12)21(2)17(22)11-10-13-6-3-4-7-14(13)19;;/h3-4,6-7,16H,5,8-11,19H2,1-2H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride?
3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)propanamide;dihydrochloride is sourced from PubChem (CID 120613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).