6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide

C16H19ClN4O — CID 6949903

IUPAC6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCN1[C@H]2CC[C@H]1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIInChI=1S/C16H19ClN4O/c1-21-11-2-3-12(21)7-10(6-11)20-16(22)13-4-9(17)5-14-15(13)19-8-18-14/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,18,19)(H,20,22)/t11-,12-/m0/s1
InChIKeyOYOQIJPHFVGZAX-RYUDHWBXSA-N
MW318.81 g/mol
LogP2.57
Rot. Bonds2

About 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide

6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 6949903) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID6949903
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCN1[C@H]2CC[C@H]1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIInChI=1S/C16H19ClN4O/c1-21-11-2-3-12(21)7-10(6-11)20-16(22)13-4-9(17)5-14-15(13)19-8-18-14/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,18,19)(H,20,22)/t11-,12-/m0/s1
InChIKeyOYOQIJPHFVGZAX-RYUDHWBXSA-N
XLogP2.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide (CID 6949903) is 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide is CN1[C@H]2CC[C@H]1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2.
What is the InChIKey of 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is OYOQIJPHFVGZAX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-21-11-2-3-12(21)7-10(6-11)20-16(22)13-4-9(17)5-14-15(13)19-8-18-14/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,18,19)(H,20,22)/t11-,12-/m0/s1.
What are the key properties of 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide?
6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 6949903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).