3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride

C17H23Cl2N3OS — CID 120613359

IUPAC3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride
SMILESCc1csc(C(NC(=O)CCc2ccccc2N)C2CC2)n1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-11-10-22-17(19-11)16(13-6-7-13)20-15(21)9-8-12-4-2-3-5-14(12)18;;/h2-5,10,13,16H,6-9,18H2,1H3,(H,20,21);2*1H
InChIKeyGBHDHPYNGVHBGE-UHFFFAOYSA-N
MW388.36 g/mol
LogP4.08
Rot. Bonds6

About 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride (PubChem CID 120613359) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride
PubChem CID120613359
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride
SMILESCc1csc(C(NC(=O)CCc2ccccc2N)C2CC2)n1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-11-10-22-17(19-11)16(13-6-7-13)20-15(21)9-8-12-4-2-3-5-14(12)18;;/h2-5,10,13,16H,6-9,18H2,1H3,(H,20,21);2*1H
InChIKeyGBHDHPYNGVHBGE-UHFFFAOYSA-N
XLogP4.08
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-aminophenyl)-N-(1-cyclohexylpropyl)propanamide
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3-(2-aminophenyl)-N-ethyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride (CID 120613359) is 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride is Cc1csc(C(NC(=O)CCc2ccccc2N)C2CC2)n1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride?
The InChIKey is GBHDHPYNGVHBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2ClH/c1-11-10-22-17(19-11)16(13-6-7-13)20-15(21)9-8-12-4-2-3-5-14(12)18;;/h2-5,10,13,16H,6-9,18H2,1H3,(H,20,21);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride has a molecular weight of 388.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 120613359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).