1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea

C20H23ClN6O — CID 123246253

IUPAC1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)C1CCN(c2cc(-c3nc4ccccc4[nH]3)c(Cl)cn2)CC1
InChIInChI=1S/C20H23ClN6O/c1-22-20(28)26(2)13-7-9-27(10-8-13)18-11-14(15(21)12-23-18)19-24-16-5-3-4-6-17(16)25-19/h3-6,11-13H,7-10H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyWWUYXBYVHBSGIX-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.52
Rot. Bonds3

About 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea

1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea (PubChem CID 123246253) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea
PubChem CID123246253
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)C1CCN(c2cc(-c3nc4ccccc4[nH]3)c(Cl)cn2)CC1
InChIInChI=1S/C20H23ClN6O/c1-22-20(28)26(2)13-7-9-27(10-8-13)18-11-14(15(21)12-23-18)19-24-16-5-3-4-6-17(16)25-19/h3-6,11-13H,7-10H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyWWUYXBYVHBSGIX-UHFFFAOYSA-N
XLogP3.52
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea with MolForge

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Related Compounds

4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-N-methylpiperazine-1-carboxamide
CID 123606914
4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazine-1-carboxamide
CID 123643221
N-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]azetidin-3-yl]acetamide
CID 123557081
1-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 123671232
1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 123503570
[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 123421115
3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123872023
8-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decane
CID 123644264
8-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 123944758
7-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 123520438
1-[4-[4-(1H-benzimidazol-2-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 123829889
2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine
CID 123893986

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea?
The IUPAC name of 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea (CID 123246253) is 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea is CNC(=O)N(C)C1CCN(c2cc(-c3nc4ccccc4[nH]3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea?
The InChIKey is WWUYXBYVHBSGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-22-20(28)26(2)13-7-9-27(10-8-13)18-11-14(15(21)12-23-18)19-24-16-5-3-4-6-17(16)25-19/h3-6,11-13H,7-10H2,1-2H3,(H,22,28)(H,24,25).
What are the key properties of 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea?
1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea has a molecular weight of 398.90 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperidin-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 123246253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).