5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole

C18H17Cl2N3O — CID 55766602

IUPAC5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
SMILESClc1ccc2oc(C3CCN(Cc4ccc(Cl)nc4)CC3)nc2c1
InChIInChI=1S/C18H17Cl2N3O/c19-14-2-3-16-15(9-14)22-18(24-16)13-5-7-23(8-6-13)11-12-1-4-17(20)21-10-12/h1-4,9-10,13H,5-8,11H2
InChIKeyXHMNQMNJVUFDQD-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.91
Rot. Bonds3

About 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole

5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 55766602) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID55766602
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
SMILESClc1ccc2oc(C3CCN(Cc4ccc(Cl)nc4)CC3)nc2c1
InChIInChI=1S/C18H17Cl2N3O/c19-14-2-3-16-15(9-14)22-18(24-16)13-5-7-23(8-6-13)11-12-1-4-17(20)21-10-12/h1-4,9-10,13H,5-8,11H2
InChIKeyXHMNQMNJVUFDQD-UHFFFAOYSA-N
XLogP4.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
CID 75131872
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
7-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47045649
1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55767021
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 51137049
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823
(3S,5R)-3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-methyloxolan-2-one
CID 94181962

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole (CID 55766602) is 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole is Clc1ccc2oc(C3CCN(Cc4ccc(Cl)nc4)CC3)nc2c1.
What is the InChIKey of 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is XHMNQMNJVUFDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c19-14-2-3-16-15(9-14)22-18(24-16)13-5-7-23(8-6-13)11-12-1-4-17(20)21-10-12/h1-4,9-10,13H,5-8,11H2.
What are the key properties of 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole?
5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 362.26 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 55766602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).