(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one

C18H22N6O — CID 154761058

IUPAC(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one
SMILESCN1C(=O)CC[C@H](CNc2nc3ccccc3[nH]2)[C@H]1c1nccn1C
InChIInChI=1S/C18H22N6O/c1-23-10-9-19-17(23)16-12(7-8-15(25)24(16)2)11-20-18-21-13-5-3-4-6-14(13)22-18/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H2,20,21,22)/t12-,16+/m1/s1
InChIKeyPKHMDZFJFFKZFX-WBMJQRKESA-N
MW338.42 g/mol
LogP2.32
Rot. Bonds4

About (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one

(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one (PubChem CID 154761058) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one
PubChem CID154761058
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one
SMILESCN1C(=O)CC[C@H](CNc2nc3ccccc3[nH]2)[C@H]1c1nccn1C
InChIInChI=1S/C18H22N6O/c1-23-10-9-19-17(23)16-12(7-8-15(25)24(16)2)11-20-18-21-13-5-3-4-6-14(13)22-18/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H2,20,21,22)/t12-,16+/m1/s1
InChIKeyPKHMDZFJFFKZFX-WBMJQRKESA-N
XLogP2.32
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 167791531
N-(cyclohexylmethyl)-1H-benzimidazol-2-amine
CID 18685672
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 75435471
(5R,6R)-1-methyl-5-[(1-methylbenzimidazol-5-yl)methylamino]-6-(1-methylimidazol-2-yl)piperidin-2-one
CID 154761433
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-benzimidazol-2-amine
CID 133410029
(2S,3S)-N-[6-(dimethylamino)-2-pyridinyl]-1-methyl-2-(1-methylimidazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 154794240
4-(1H-benzimidazol-2-ylamino)cyclohexan-1-one
CID 138676689
N-(piperidin-2-ylmethyl)-1H-benzimidazol-2-amine;hydrochloride
CID 71636788
N-(1H-benzimidazol-2-yl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 42652359
2-[2-[2-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938056
2-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133410842
3-(1H-benzimidazol-2-ylamino)-1-methylpyrrolidine-2,5-dione
CID 63562926

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one (CID 154761058) is (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one is CN1C(=O)CC[C@H](CNc2nc3ccccc3[nH]2)[C@H]1c1nccn1C.
What is the InChIKey of (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one?
The InChIKey is PKHMDZFJFFKZFX-WBMJQRKESA-N. The full InChI is InChI=1S/C18H22N6O/c1-23-10-9-19-17(23)16-12(7-8-15(25)24(16)2)11-20-18-21-13-5-3-4-6-14(13)22-18/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H2,20,21,22)/t12-,16+/m1/s1.
What are the key properties of (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one?
(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one has a molecular weight of 338.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one is sourced from PubChem (CID 154761058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).