N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride

C22H27Cl2N3OS — CID 120648388

IUPACN-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCc1ccc(-c2nc(CC(=O)N(CCCN)Cc3ccccc3)cs2)cc1.Cl.Cl
InChIInChI=1S/C22H25N3OS.2ClH/c1-17-8-10-19(11-9-17)22-24-20(16-27-22)14-21(26)25(13-5-12-23)15-18-6-3-2-4-7-18;;/h2-4,6-11,16H,5,12-15,23H2,1H3;2*1H
InChIKeyYKPPPNRQUXXVJO-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.88
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride

N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride (PubChem CID 120648388) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
PubChem CID120648388
Molecular FormulaC22H27Cl2N3OS
Molecular Weight452.45 g/mol
Exact Mass451.13
IUPAC NameN-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
SMILESCc1ccc(-c2nc(CC(=O)N(CCCN)Cc3ccccc3)cs2)cc1.Cl.Cl
InChIInChI=1S/C22H25N3OS.2ClH/c1-17-8-10-19(11-9-17)22-24-20(16-27-22)14-21(26)25(13-5-12-23)15-18-6-3-2-4-7-18;;/h2-4,6-11,16H,5,12-15,23H2,1H3;2*1H
InChIKeyYKPPPNRQUXXVJO-UHFFFAOYSA-N
XLogP4.88
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 120649145
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419
N-benzyl-N-(2-methoxyethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 99152320
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
N-benzyl-N-propyl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134059896
N-[(3-chlorophenyl)methyl]-N-ethyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55594311
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
N-benzyl-N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane
CID 143940536
N-(3-aminopropyl)-N-benzyl-2-(1-methylpyrazol-4-yl)acetamide
CID 120649709
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
N'-benzyl-N'-(4-ethyl-1,3-thiazol-2-yl)propane-1,3-diamine
CID 107368586

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride (CID 120648388) is N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride is Cc1ccc(-c2nc(CC(=O)N(CCCN)Cc3ccccc3)cs2)cc1.Cl.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
The InChIKey is YKPPPNRQUXXVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS.2ClH/c1-17-8-10-19(11-9-17)22-24-20(16-27-22)14-21(26)25(13-5-12-23)15-18-6-3-2-4-7-18;;/h2-4,6-11,16H,5,12-15,23H2,1H3;2*1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride?
N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride has a molecular weight of 452.45 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride is sourced from PubChem (CID 120648388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).