5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one

C24H24ClN5O3 — CID 130245574

IUPAC5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
SMILESCc1nc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)co1
InChIInChI=1S/C24H24ClN5O3/c1-15-27-21(14-33-15)23(32)29-8-6-28(7-9-29)17-11-18(13-26-12-17)30-22(31)19-5-4-16(25)10-20(19)24(30,2)3/h4-5,10-14H,6-9H2,1-3H3
InChIKeyWHTHZSOTPZCGJB-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.89
Rot. Bonds3

About 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one (PubChem CID 130245574) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
PubChem CID130245574
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
SMILESCc1nc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)co1
InChIInChI=1S/C24H24ClN5O3/c1-15-27-21(14-33-15)23(32)29-8-6-28(7-9-29)17-11-18(13-26-12-17)30-22(31)19-5-4-16(25)10-20(19)24(30,2)3/h4-5,10-14H,6-9H2,1-3H3
InChIKeyWHTHZSOTPZCGJB-UHFFFAOYSA-N
XLogP3.89
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
CID 155297861
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442
3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 130226662
5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one
CID 123856682
2-[6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyridine-3-carbonitrile
CID 121270105
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 30402898
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704
2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86343477
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 163939597
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one (CID 130245574) is 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one is Cc1nc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)co1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The InChIKey is WHTHZSOTPZCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-15-27-21(14-33-15)23(32)29-8-6-28(7-9-29)17-11-18(13-26-12-17)30-22(31)19-5-4-16(25)10-20(19)24(30,2)3/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one has a molecular weight of 465.94 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 130245574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).