3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

C22H23ClN4O2 — CID 13078402

IUPAC3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H23ClN4O2/c23-16-6-7-17-20(14-16)29-25-21(17)15-8-12-26(13-9-15)10-3-11-27-19-5-2-1-4-18(19)24-22(27)28/h1-2,4-7,14-15H,3,8-13H2,(H,24,28)
InChIKeyBJAQULLNLRKQNH-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.39
Rot. Bonds5

About 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 13078402) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID13078402
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCC(c2noc3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H23ClN4O2/c23-16-6-7-17-20(14-16)29-25-21(17)15-8-12-26(13-9-15)10-3-11-27-19-5-2-1-4-18(19)24-22(27)28/h1-2,4-7,14-15H,3,8-13H2,(H,24,28)
InChIKeyBJAQULLNLRKQNH-UHFFFAOYSA-N
XLogP4.39
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one 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

3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13105572
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one
CID 13056042
3-[3-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 167883650
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CID 71314715
3-N-[4-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 70361037
3-[3-[4-(1-propan-2-ylindol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride
CID 13056034
3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
CID 3078611
6-chloro-3-(1-propan-2-ylpiperidin-4-yl)-1,2-benzoxazole
CID 58720317
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one (CID 13078402) is 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCN1CCC(c2noc3cc(Cl)ccc23)CC1.
What is the InChIKey of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is BJAQULLNLRKQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-16-6-7-17-20(14-16)29-25-21(17)15-8-12-26(13-9-15)10-3-11-27-19-5-2-1-4-18(19)24-22(27)28/h1-2,4-7,14-15H,3,8-13H2,(H,24,28).
What are the key properties of 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 410.91 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 13078402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).