1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one

C19H14Cl2N4O2 — CID 155707882

IUPAC1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)cc1)N1CCN(c2nc3nc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H14Cl2N4O2/c20-14-4-1-13(2-5-14)3-8-17(26)24-9-11-25(12-10-24)19-23-18-15(27-19)6-7-16(21)22-18/h1-2,4-7H,9-12H2
InChIKeyMQRAKESETVGBQD-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.23
Rot. Bonds1

About 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one

1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one (PubChem CID 155707882) has the molecular formula C19H14Cl2N4O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
PubChem CID155707882
Molecular FormulaC19H14Cl2N4O2
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC Name1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)cc1)N1CCN(c2nc3nc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H14Cl2N4O2/c20-14-4-1-13(2-5-14)3-8-17(26)24-9-11-25(12-10-24)19-23-18-15(27-19)6-7-16(21)22-18/h1-2,4-7H,9-12H2
InChIKeyMQRAKESETVGBQD-UHFFFAOYSA-N
XLogP3.23
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine
CID 118224361
[4-(1-tert-butyltriazol-4-yl)phenyl]-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192550
4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methylpiperazine-1-carboxylic acid
CID 155192416
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-(3-ethoxy-3-methylazetidin-1-yl)phenyl]methanone
CID 155192223
[1-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]methanol
CID 171778085
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[1-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]phenyl]methanone
CID 155192157
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone
CID 155707962
3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
CID 122421205
(3-fluoro-4-iodophenyl)-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 170942934
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[6-[(3-ethyloxetan-3-yl)methoxy]-5-methyl-3-pyridinyl]methanone
CID 155193098
[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 46270760
[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)-2-methoxypiperazin-1-yl]-phenylmethanone
CID 175179983

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one (CID 155707882) is 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one is O=C(C#Cc1ccc(Cl)cc1)N1CCN(c2nc3nc(Cl)ccc3o2)CC1.
What is the InChIKey of 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
The InChIKey is MQRAKESETVGBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2/c20-14-4-1-13(2-5-14)3-8-17(26)24-9-11-25(12-10-24)19-23-18-15(27-19)6-7-16(21)22-18/h1-2,4-7H,9-12H2.
What are the key properties of 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one?
1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one has a molecular weight of 401.25 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 155707882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).