methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate

C24H24N2O3S — CID 66619234

IUPACmethyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ncc(-c4ccc(C5CC5)nc4)s3)CCOCC2)cc1
InChIInChI=1S/C24H24N2O3S/c1-28-22(27)17-4-7-19(8-5-17)24(10-12-29-13-11-24)23-26-15-21(30-23)18-6-9-20(25-14-18)16-2-3-16/h4-9,14-16H,2-3,10-13H2,1H3
InChIKeyMFTJNEOYCUHQDT-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.97
Rot. Bonds5

About methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate

methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate (PubChem CID 66619234) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate
PubChem CID66619234
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Namemethyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ncc(-c4ccc(C5CC5)nc4)s3)CCOCC2)cc1
InChIInChI=1S/C24H24N2O3S/c1-28-22(27)17-4-7-19(8-5-17)24(10-12-29-13-11-24)23-26-15-21(30-23)18-6-9-20(25-14-18)16-2-3-16/h4-9,14-16H,2-3,10-13H2,1H3
InChIKeyMFTJNEOYCUHQDT-UHFFFAOYSA-N
XLogP4.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate?
The IUPAC name of methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate (CID 66619234) is methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate?
The canonical SMILES for methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate is COC(=O)c1ccc(C2(c3ncc(-c4ccc(C5CC5)nc4)s3)CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate?
The InChIKey is MFTJNEOYCUHQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-28-22(27)17-4-7-19(8-5-17)24(10-12-29-13-11-24)23-26-15-21(30-23)18-6-9-20(25-14-18)16-2-3-16/h4-9,14-16H,2-3,10-13H2,1H3.
What are the key properties of methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate?
methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate has a molecular weight of 420.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-(6-cyclopropyl-3-pyridinyl)-1,3-thiazol-2-yl]oxan-4-yl]benzoate is sourced from PubChem (CID 66619234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).