2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride

C17H23Cl2N5OS2 — CID 120643670

IUPAC2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCSCCC(NC(=O)c1csc(CCN)n1)c1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C17H21N5OS2.2ClH/c1-24-9-7-13(16-20-11-4-2-3-5-12(11)21-16)22-17(23)14-10-25-15(19-14)6-8-18;;/h2-5,10,13H,6-9,18H2,1H3,(H,20,21)(H,22,23);2*1H
InChIKeyIFZBKCSTNLFLAV-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.59
Rot. Bonds8

About 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 120643670) has the molecular formula C17H23Cl2N5OS2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID120643670
Molecular FormulaC17H23Cl2N5OS2
Molecular Weight448.45 g/mol
Exact Mass447.07
IUPAC Name2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCSCCC(NC(=O)c1csc(CCN)n1)c1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C17H21N5OS2.2ClH/c1-24-9-7-13(16-20-11-4-2-3-5-12(11)21-16)22-17(23)14-10-25-15(19-14)6-8-18;;/h2-5,10,13H,6-9,18H2,1H3,(H,20,21)(H,22,23);2*1H
InChIKeyIFZBKCSTNLFLAV-UHFFFAOYSA-N
XLogP3.59
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120640550
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 5183848
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
CID 2128440
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
CID 51425732
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2549999

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 120643670) is 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride is CSCCC(NC(=O)c1csc(CCN)n1)c1nc2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is IFZBKCSTNLFLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS2.2ClH/c1-24-9-7-13(16-20-11-4-2-3-5-12(11)21-16)22-17(23)14-10-25-15(19-14)6-8-18;;/h2-5,10,13H,6-9,18H2,1H3,(H,20,21)(H,22,23);2*1H.
What are the key properties of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 448.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120643670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).