methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate

C30H34N2O4S — CID 90299162

IUPACmethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
SMILESCOC(=O)CC12CCC(c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)(CC1)CC2
InChIInChI=1S/C30H34N2O4S/c1-20-26(31-28(34)36-21(2)22-7-5-4-6-8-22)27(37-32-20)23-9-11-24(12-10-23)30-16-13-29(14-17-30,15-18-30)19-25(33)35-3/h4-12,21H,13-19H2,1-3H3,(H,31,34)/t21-,29?,30?/m1/s1
InChIKeyNVUKCYKTPVHSLU-NNKJGBLQSA-N
MW518.68 g/mol
LogP7.58
Rot. Bonds7

About methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate

methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate (PubChem CID 90299162) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
PubChem CID90299162
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Namemethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
SMILESCOC(=O)CC12CCC(c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)(CC1)CC2
InChIInChI=1S/C30H34N2O4S/c1-20-26(31-28(34)36-21(2)22-7-5-4-6-8-22)27(37-32-20)23-9-11-24(12-10-23)30-16-13-29(14-17-30,15-18-30)19-25(33)35-3/h4-12,21H,13-19H2,1-3H3,(H,31,34)/t21-,29?,30?/m1/s1
InChIKeyNVUKCYKTPVHSLU-NNKJGBLQSA-N
XLogP7.58
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate with MolForge

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Related Compounds

methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
CID 123276904
2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
CID 78058045
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
[(1R)-1-phenylethyl] N-[5-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449266
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 163951679
[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
CID 89449213
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90298637
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
[(1R)-1-phenylethyl] N-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90310442
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
CID 90310430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate?
The IUPAC name of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate (CID 90299162) is methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate is COC(=O)CC12CCC(c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)(CC1)CC2.
What is the InChIKey of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate?
The InChIKey is NVUKCYKTPVHSLU-NNKJGBLQSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-20-26(31-28(34)36-21(2)22-7-5-4-6-8-22)27(37-32-20)23-9-11-24(12-10-23)30-16-13-29(14-17-30,15-18-30)19-25(33)35-3/h4-12,21H,13-19H2,1-3H3,(H,31,34)/t21-,29?,30?/m1/s1.
What are the key properties of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate?
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate has a molecular weight of 518.68 g/mol, XLogP of 7.58, 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-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate is sourced from PubChem (CID 90299162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).