3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride

C20H22ClN3OS — CID 119754276

IUPAC3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2nc(C3CC3)sc2c1)C(N)c1ccccc1.Cl
InChIInChI=1S/C20H21N3OS.ClH/c1-12(18(21)13-5-3-2-4-6-13)19(24)22-15-9-10-16-17(11-15)25-20(23-16)14-7-8-14;/h2-6,9-12,14,18H,7-8,21H2,1H3,(H,22,24);1H
InChIKeyLUWZJFARMAEZCO-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.87
Rot. Bonds5

About 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride

3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride (PubChem CID 119754276) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride
PubChem CID119754276
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2nc(C3CC3)sc2c1)C(N)c1ccccc1.Cl
InChIInChI=1S/C20H21N3OS.ClH/c1-12(18(21)13-5-3-2-4-6-13)19(24)22-15-9-10-16-17(11-15)25-20(23-16)14-7-8-14;/h2-6,9-12,14,18H,7-8,21H2,1H3,(H,22,24);1H
InChIKeyLUWZJFARMAEZCO-UHFFFAOYSA-N
XLogP4.87
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119306517
3-amino-N-(4-cyclobutyloxy-3-fluorophenyl)-2-methyl-3-phenylpropanamide;hydrochloride
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3-amino-N-(3-hydroxy-4-methylphenyl)-2-methyl-3-phenylpropanamide
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N-cyclooctyl-N'-(2-cyclopropyl-1,3-benzothiazol-6-yl)oxamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride (CID 119754276) is 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride is CC(C(=O)Nc1ccc2nc(C3CC3)sc2c1)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
The InChIKey is LUWZJFARMAEZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS.ClH/c1-12(18(21)13-5-3-2-4-6-13)19(24)22-15-9-10-16-17(11-15)25-20(23-16)14-7-8-14;/h2-6,9-12,14,18H,7-8,21H2,1H3,(H,22,24);1H.
What are the key properties of 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride?
3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride has a molecular weight of 387.94 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-2-methyl-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119754276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).