N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride

C14H19Cl2N3OS — CID 119405606

IUPACN-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCNC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C14H17N3OS.2ClH/c15-7-4-8-16-14(18)12-10-19-13(17-12)9-11-5-2-1-3-6-11;;/h1-3,5-6,10H,4,7-9,15H2,(H,16,18);2*1H
InChIKeyBUGQDKLOUYSOQX-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.66
Rot. Bonds6

About N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride

N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119405606) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119405606
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC NameN-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCCCNC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C14H17N3OS.2ClH/c15-7-4-8-16-14(18)12-10-19-13(17-12)9-11-5-2-1-3-6-11;;/h1-3,5-6,10H,4,7-9,15H2,(H,16,18);2*1H
InChIKeyBUGQDKLOUYSOQX-UHFFFAOYSA-N
XLogP2.66
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-benzyl-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86973043
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-benzyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 70713753
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-(2-aminoethyl)-N-[3-(2-phenylethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624379
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
2-(aminomethyl)-N-(3-anilinopropyl)-1,3-thiazole-4-carboxamide
CID 119867801

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119405606) is N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCCCNC(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is BUGQDKLOUYSOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS.2ClH/c15-7-4-8-16-14(18)12-10-19-13(17-12)9-11-5-2-1-3-6-11;;/h1-3,5-6,10H,4,7-9,15H2,(H,16,18);2*1H.
What are the key properties of N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride?
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 348.30 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119405606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).