N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride

C22H29ClN4OS — CID 119525884

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)CSC(C)c2nc3ccccc3[nH]2)cc1.Cl
InChIInChI=1S/C22H28N4OS.ClH/c1-14(2)16-8-10-17(11-9-16)18(23)12-24-21(27)13-28-15(3)22-25-19-6-4-5-7-20(19)26-22;/h4-11,14-15,18H,12-13,23H2,1-3H3,(H,24,27)(H,25,26);1H
InChIKeyRGXSDZXFFYSFSM-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.72
Rot. Bonds8

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride (PubChem CID 119525884) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
PubChem CID119525884
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)CSC(C)c2nc3ccccc3[nH]2)cc1.Cl
InChIInChI=1S/C22H28N4OS.ClH/c1-14(2)16-8-10-17(11-9-16)18(23)12-24-21(27)13-28-15(3)22-25-19-6-4-5-7-20(19)26-22;/h4-11,14-15,18H,12-13,23H2,1-3H3,(H,24,27)(H,25,26);1H
InChIKeyRGXSDZXFFYSFSM-UHFFFAOYSA-N
XLogP4.72
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide
CID 112767461
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 78777932
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
N-[2-(aminomethyl)cyclohexyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119610093
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17470523

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride (CID 119525884) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride is CC(C)c1ccc(C(N)CNC(=O)CSC(C)c2nc3ccccc3[nH]2)cc1.Cl.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride?
The InChIKey is RGXSDZXFFYSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS.ClH/c1-14(2)16-8-10-17(11-9-16)18(23)12-24-21(27)13-28-15(3)22-25-19-6-4-5-7-20(19)26-22;/h4-11,14-15,18H,12-13,23H2,1-3H3,(H,24,27)(H,25,26);1H.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride has a molecular weight of 433.02 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 119525884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).