1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone

C19H19N5O3 — CID 159318519

IUPAC1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CCC(Cc2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19N5O3/c25-19(18-21-14-4-1-2-5-15(14)22-18)23-10-7-13(8-11-23)12-16-17(24(26)27)6-3-9-20-16/h1-6,9,13H,7-8,10-12H2,(H,21,22)
InChIKeyWPDPZERRRLVWST-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.96
Rot. Bonds4

About 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone

1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone (PubChem CID 159318519) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone
PubChem CID159318519
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CCC(Cc2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19N5O3/c25-19(18-21-14-4-1-2-5-15(14)22-18)23-10-7-13(8-11-23)12-16-17(24(26)27)6-3-9-20-16/h1-6,9,13H,7-8,10-12H2,(H,21,22)
InChIKeyWPDPZERRRLVWST-UHFFFAOYSA-N
XLogP2.96
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 86694195
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
1H-benzimidazol-2-yl-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909812
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone
CID 70848897
1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
N-[[1-(1H-benzimidazole-2-carbonyl)piperidin-4-yl]methyl]pyridazine-4-carboxamide
CID 131904491
3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]-1H-imidazo[4,5-b]pyridin-2-one
CID 86694189
1H-benzimidazol-2-yl-[4-[3-(2,3-dihydroindol-1-yl)-2-pyridinyl]piperidin-1-yl]methanone
CID 58547341
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
1H-benzimidazol-2-yl-[3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 67477462
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 128903538

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone (CID 159318519) is 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone is O=C(c1nc2ccccc2[nH]1)N1CCC(Cc2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone?
The InChIKey is WPDPZERRRLVWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-19(18-21-14-4-1-2-5-15(14)22-18)23-10-7-13(8-11-23)12-16-17(24(26)27)6-3-9-20-16/h1-6,9,13H,7-8,10-12H2,(H,21,22).
What are the key properties of 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone?
1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone has a molecular weight of 365.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 159318519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).