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

C18H25Cl2N5OS — CID 120640550

IUPAC2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)CC(NC(=O)c1csc(CCN)n1)c1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C18H23N5OS.2ClH/c1-11(2)9-14(17-21-12-5-3-4-6-13(12)22-17)23-18(24)15-10-25-16(20-15)7-8-19;;/h3-6,10-11,14H,7-9,19H2,1-2H3,(H,21,22)(H,23,24);2*1H
InChIKeyYYAJLTLFMPDELD-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.88
Rot. Bonds7

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

2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 120640550) has the molecular formula C18H25Cl2N5OS and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID120640550
Molecular FormulaC18H25Cl2N5OS
Molecular Weight430.41 g/mol
Exact Mass429.12
IUPAC Name2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)CC(NC(=O)c1csc(CCN)n1)c1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C18H23N5OS.2ClH/c1-11(2)9-14(17-21-12-5-3-4-6-13(12)22-17)23-18(24)15-10-25-16(20-15)7-8-19;;/h3-6,10-11,14H,7-9,19H2,1-2H3,(H,21,22)(H,23,24);2*1H
InChIKeyYYAJLTLFMPDELD-UHFFFAOYSA-N
XLogP3.88
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
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2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
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N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
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2-(2-aminoethyl)-N-[1-(2-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 120640550) is 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride is CC(C)CC(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-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is YYAJLTLFMPDELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.2ClH/c1-11(2)9-14(17-21-12-5-3-4-6-13(12)22-17)23-18(24)15-10-25-16(20-15)7-8-19;;/h3-6,10-11,14H,7-9,19H2,1-2H3,(H,21,22)(H,23,24);2*1H.
What are the key properties of 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 430.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120640550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).