ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate

C25H30N2O4S — CID 42892657

IUPACethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)C2CC3CCCC(C2)C3=O)sc1C
InChIInChI=1S/C25H30N2O4S/c1-3-31-24(30)21-16(2)32-25(26-21)27(13-12-17-8-5-4-6-9-17)23(29)20-14-18-10-7-11-19(15-20)22(18)28/h4-6,8-9,18-20H,3,7,10-15H2,1-2H3
InChIKeyFMWWVBPQCOGQKX-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.60
Rot. Bonds7

About ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 42892657) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID42892657
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Nameethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)C2CC3CCCC(C2)C3=O)sc1C
InChIInChI=1S/C25H30N2O4S/c1-3-31-24(30)21-16(2)32-25(26-21)27(13-12-17-8-5-4-6-9-17)23(29)20-14-18-10-7-11-19(15-20)22(18)28/h4-6,8-9,18-20H,3,7,10-15H2,1-2H3
InChIKeyFMWWVBPQCOGQKX-UHFFFAOYSA-N
XLogP4.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate (CID 42892657) is ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)C2CC3CCCC(C2)C3=O)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is FMWWVBPQCOGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-3-31-24(30)21-16(2)32-25(26-21)27(13-12-17-8-5-4-6-9-17)23(29)20-14-18-10-7-11-19(15-20)22(18)28/h4-6,8-9,18-20H,3,7,10-15H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42892657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).