methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate

C27H29N3O4 — CID 24937147

IUPACmethyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(NC(=O)c4cnoc4C4CC4)cn3)cc2)CC1
InChIInChI=1S/C27H29N3O4/c1-33-25(31)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-12-22(15-28-24)30-27(32)23-16-29-34-26(23)21-10-11-21/h6-9,12-13,15-18,21H,2-5,10-11,14H2,1H3,(H,30,32)
InChIKeyKXLCQKAKGKWCEG-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.70
Rot. Bonds7

About methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate (PubChem CID 24937147) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
PubChem CID24937147
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namemethyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(NC(=O)c4cnoc4C4CC4)cn3)cc2)CC1
InChIInChI=1S/C27H29N3O4/c1-33-25(31)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-12-22(15-28-24)30-27(32)23-16-29-34-26(23)21-10-11-21/h6-9,12-13,15-18,21H,2-5,10-11,14H2,1H3,(H,30,32)
InChIKeyKXLCQKAKGKWCEG-UHFFFAOYSA-N
XLogP5.70
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate (CID 24937147) is methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc(NC(=O)c4cnoc4C4CC4)cn3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
The InChIKey is KXLCQKAKGKWCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-33-25(31)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-13-12-22(15-28-24)30-27(32)23-16-29-34-26(23)21-10-11-21/h6-9,12-13,15-18,21H,2-5,10-11,14H2,1H3,(H,30,32).
What are the key properties of methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate has a molecular weight of 459.55 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 24937147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).