methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate

C32H32N2O4S — CID 71266464

IUPACmethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CCCC1
InChIInChI=1S/C32H32N2O4S/c1-21-28(33-31(36)38-22(2)23-9-5-4-6-10-23)29(39-34-21)26-13-11-24(12-14-26)25-15-17-27(18-16-25)32(30(35)37-3)19-7-8-20-32/h4-6,9-18,22H,7-8,19-20H2,1-3H3,(H,33,36)/t22-/m1/s1
InChIKeyTYHKYXVGKJHQJF-JOCHJYFZSA-N
MW540.69 g/mol
LogP8.08
Rot. Bonds7

About methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate

methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate (PubChem CID 71266464) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
PubChem CID71266464
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Namemethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CCCC1
InChIInChI=1S/C32H32N2O4S/c1-21-28(33-31(36)38-22(2)23-9-5-4-6-10-23)29(39-34-21)26-13-11-24(12-14-26)25-15-17-27(18-16-25)32(30(35)37-3)19-7-8-20-32/h4-6,9-18,22H,7-8,19-20H2,1-3H3,(H,33,36)/t22-/m1/s1
InChIKeyTYHKYXVGKJHQJF-JOCHJYFZSA-N
XLogP8.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
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
methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266086
methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate
CID 123774223
2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
CID 78058045
methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 71266466
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
[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
CID 89449213
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-[7-(1-formylcyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 89449266
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate (CID 71266464) is methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CCCC1.
What is the InChIKey of methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate?
The InChIKey is TYHKYXVGKJHQJF-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-21-28(33-31(36)38-22(2)23-9-5-4-6-10-23)29(39-34-21)26-13-11-24(12-14-26)25-15-17-27(18-16-25)32(30(35)37-3)19-7-8-20-32/h4-6,9-18,22H,7-8,19-20H2,1-3H3,(H,33,36)/t22-/m1/s1.
What are the key properties of methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate?
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 71266464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).