3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride

C18H28Cl2N4OS — CID 119855277

IUPAC3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCSCCC(NC(=O)C1CCCC(N)C1)c1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C18H26N4OS.2ClH/c1-24-10-9-16(17-20-14-7-2-3-8-15(14)21-17)22-18(23)12-5-4-6-13(19)11-12;;/h2-3,7-8,12-13,16H,4-6,9-11,19H2,1H3,(H,20,21)(H,22,23);2*1H
InChIKeyJJPUOGDRVFGFMI-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.83
Rot. Bonds6

About 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride

3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119855277) has the molecular formula C18H28Cl2N4OS and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119855277
Molecular FormulaC18H28Cl2N4OS
Molecular Weight419.42 g/mol
Exact Mass418.14
IUPAC Name3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCSCCC(NC(=O)C1CCCC(N)C1)c1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C18H26N4OS.2ClH/c1-24-10-9-16(17-20-14-7-2-3-8-15(14)21-17)22-18(23)12-5-4-6-13(19)11-12;;/h2-3,7-8,12-13,16H,4-6,9-11,19H2,1H3,(H,20,21)(H,22,23);2*1H
InChIKeyJJPUOGDRVFGFMI-UHFFFAOYSA-N
XLogP3.83
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]piperidine-4-carboxamide;dihydrochloride
CID 119855269
(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide
CID 51960823
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597252
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
CID 47066856
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-cyclopropyl-1,2-oxazole-5-carboxamide
CID 125141542
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119855277) is 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride is CSCCC(NC(=O)C1CCCC(N)C1)c1nc2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is JJPUOGDRVFGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.2ClH/c1-24-10-9-16(17-20-14-7-2-3-8-15(14)21-17)22-18(23)12-5-4-6-13(19)11-12;;/h2-3,7-8,12-13,16H,4-6,9-11,19H2,1H3,(H,20,21)(H,22,23);2*1H.
What are the key properties of 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride?
3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 419.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119855277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).