6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid

C18H22ClN3O5 — CID 66874681

IUPAC6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(=O)O)cc(Cl)cc2o1
InChIInChI=1S/C18H22ClN3O5/c1-10-9-21(17(25)27-18(2,3)4)5-6-22(10)16-20-14-12(15(23)24)7-11(19)8-13(14)26-16/h7-8,10H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyAMWXRILNSCRMAD-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.62
Rot. Bonds2

About 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid

6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 66874681) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID66874681
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(=O)O)cc(Cl)cc2o1
InChIInChI=1S/C18H22ClN3O5/c1-10-9-21(17(25)27-18(2,3)4)5-6-22(10)16-20-14-12(15(23)24)7-11(19)8-13(14)26-16/h7-8,10H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyAMWXRILNSCRMAD-UHFFFAOYSA-N
XLogP3.62
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride
CID 173026707
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
tert-butyl (3S)-4-[5-chloro-7-(1,3-thiazol-2-yloxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331168
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid (CID 66874681) is 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(=O)O)cc(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is AMWXRILNSCRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-10-9-21(17(25)27-18(2,3)4)5-6-22(10)16-20-14-12(15(23)24)7-11(19)8-13(14)26-16/h7-8,10H,5-6,9H2,1-4H3,(H,23,24).
What are the key properties of 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid?
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 395.84 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 66874681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).