cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate

C26H28BrNO3S — CID 160646243

IUPACcis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](Cc2nc(-c3cc(C)ccc3OCc3ccc(Br)cc3C)cs2)C1
InChIInChI=1S/C26H28BrNO3S/c1-16-4-9-24(31-14-20-7-8-21(27)11-17(20)2)22(10-16)23-15-32-25(28-23)13-18-5-6-19(12-18)26(29)30-3/h4,7-11,15,18-19H,5-6,12-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyHGTBCVHSSPEFGN-RBUKOAKNSA-N
MW514.49 g/mol
LogP6.90
Rot. Bonds7

About cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate (PubChem CID 160646243) has the molecular formula C26H28BrNO3S and a molecular weight of 514.49 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate
PubChem CID160646243
Molecular FormulaC26H28BrNO3S
Molecular Weight514.49 g/mol
Exact Mass513.10
IUPAC Namecis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](Cc2nc(-c3cc(C)ccc3OCc3ccc(Br)cc3C)cs2)C1
InChIInChI=1S/C26H28BrNO3S/c1-16-4-9-24(31-14-20-7-8-21(27)11-17(20)2)22(10-16)23-15-32-25(28-23)13-18-5-6-19(12-18)26(29)30-3/h4,7-11,15,18-19H,5-6,12-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyHGTBCVHSSPEFGN-RBUKOAKNSA-N
XLogP6.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate
CID 89411748
8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 130215061
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
methyl 3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 71264634
cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid
CID 89411730
methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 130215072
ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 68559919
2-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 28942199
1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71264608
3-[[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]methyl]cyclobutan-1-amine
CID 116968580
[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 130215203
2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 78057544

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate (CID 160646243) is cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](Cc2nc(-c3cc(C)ccc3OCc3ccc(Br)cc3C)cs2)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate?
The InChIKey is HGTBCVHSSPEFGN-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H28BrNO3S/c1-16-4-9-24(31-14-20-7-8-21(27)11-17(20)2)22(10-16)23-15-32-25(28-23)13-18-5-6-19(12-18)26(29)30-3/h4,7-11,15,18-19H,5-6,12-14H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate has a molecular weight of 514.49 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 160646243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).