(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate

C21H21Cl2N3O4 — CID 25204535

IUPAC(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1ccc(OC(C)C)nc1
InChIInChI=1S/C21H21Cl2N3O4/c1-12(2)29-17-9-8-14(10-24-17)11-28-21(27)26(4)20-13(3)30-25-19(20)18-15(22)6-5-7-16(18)23/h5-10,12H,11H2,1-4H3
InChIKeyIATGTRYXSNHQJG-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.91
Rot. Bonds6

About (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate

(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate (PubChem CID 25204535) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate
PubChem CID25204535
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1ccc(OC(C)C)nc1
InChIInChI=1S/C21H21Cl2N3O4/c1-12(2)29-17-9-8-14(10-24-17)11-28-21(27)26(4)20-13(3)30-25-19(20)18-15(22)6-5-7-16(18)23/h5-10,12H,11H2,1-4H3
InChIKeyIATGTRYXSNHQJG-UHFFFAOYSA-N
XLogP5.91
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204472
(6-cyclopentyloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204473
1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
CID 25204603
3-(2,6-Dichlorophenyl)-5-isopropyl-4-((4-methyl-5-nitropyridin-2-yloxy)methyl)isoxazole
CID 49862164
2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
CID 56680137
6-[3-(4-Chloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-nicotinic acid methyl ester
CID 42629330
6-[3-(3-Chloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-nicotinic acid methyl ester
CID 68443422
1-Pyridin-3-ylethyl (5-methyl-3-phenylisoxazol-4-yl)carbamate
CID 330506
1-[6-(4-Tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
CID 2798102
1-[6-(4-Chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
CID 2798103
1-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-methyl-3-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]urea
CID 56683480
2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2740609

Frequently Asked Questions

What is the IUPAC name of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate?
The IUPAC name of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate (CID 25204535) is (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate?
The canonical SMILES for (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1N(C)C(=O)OCc1ccc(OC(C)C)nc1.
What is the InChIKey of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate?
The InChIKey is IATGTRYXSNHQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c1-12(2)29-17-9-8-14(10-24-17)11-28-21(27)26(4)20-13(3)30-25-19(20)18-15(22)6-5-7-16(18)23/h5-10,12H,11H2,1-4H3.
What are the key properties of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate?
(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate has a molecular weight of 450.32 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 25204535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).