(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine

C19H20N6 — CID 155619598

IUPAC(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3ccccc32)cn1
InChIInChI=1S/C19H20N6/c1-21-18-9-8-14(11-22-18)12-25-17-7-3-2-6-16(17)23-19(25)24-10-4-5-15(20)13-24/h2-3,6-9,11,15H,4-5,10,12-13,20H2/t15-/m0/s1
InChIKeyFXFOEBJAINYGHD-HNNXBMFYSA-N
MW332.41 g/mol
LogP2.96
Rot. Bonds3

About (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine

(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 155619598) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID155619598
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3ccccc32)cn1
InChIInChI=1S/C19H20N6/c1-21-18-9-8-14(11-22-18)12-25-17-7-3-2-6-16(17)23-19(25)24-10-4-5-15(20)13-24/h2-3,6-9,11,15H,4-5,10,12-13,20H2/t15-/m0/s1
InChIKeyFXFOEBJAINYGHD-HNNXBMFYSA-N
XLogP2.96
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143074
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine
CID 155619559
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97169373
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 158879807
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
CID 155143026
1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335
[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methanol
CID 71649983
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 155619598) is (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CCC[C@H](N)C3)nc3ccccc32)cn1.
What is the InChIKey of (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is FXFOEBJAINYGHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N6/c1-21-18-9-8-14(11-22-18)12-25-17-7-3-2-6-16(17)23-19(25)24-10-4-5-15(20)13-24/h2-3,6-9,11,15H,4-5,10,12-13,20H2/t15-/m0/s1.
What are the key properties of (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 332.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 155619598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).