2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide

C16H19ClN4O — CID 118778380

IUPAC2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)NCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H19ClN4O/c17-11-2-4-13-14(6-11)20-15(19-13)7-18-16(22)9-21-8-10-1-3-12(21)5-10/h2,4,6,10,12H,1,3,5,7-9H2,(H,18,22)(H,19,20)/t10-,12+/m1/s1
InChIKeyZQDCAMCZWWNRJH-PWSUYJOCSA-N
MW318.81 g/mol
LogP2.32
Rot. Bonds4

About 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide (PubChem CID 118778380) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide
PubChem CID118778380
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)NCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H19ClN4O/c17-11-2-4-13-14(6-11)20-15(19-13)7-18-16(22)9-21-8-10-1-3-12(21)5-10/h2,4,6,10,12H,1,3,5,7-9H2,(H,18,22)(H,19,20)/t10-,12+/m1/s1
InChIKeyZQDCAMCZWWNRJH-PWSUYJOCSA-N
XLogP2.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136967913
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 118788473
cis-(1R,3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 118769244
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]oxane-2-carboxamide
CID 118795559
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56882007
[4-[(6-chloro-1H-benzimidazol-2-yl)methylcarbamoyl]cyclohexyl]carbamic acid
CID 155256233
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-3-carboxamide
CID 126835703
3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91768834
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-[(5-chloro-1H-indol-3-yl)methyl]piperidine-4-carboxamide
CID 147061813
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 77094237
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 118773486
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 125177273

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide (CID 118778380) is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide is O=C(CN1C[C@@H]2CC[C@H]1C2)NCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide?
The InChIKey is ZQDCAMCZWWNRJH-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-11-2-4-13-14(6-11)20-15(19-13)7-18-16(22)9-21-8-10-1-3-12(21)5-10/h2,4,6,10,12H,1,3,5,7-9H2,(H,18,22)(H,19,20)/t10-,12+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide?
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide has a molecular weight of 318.81 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 118778380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).