methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate

C30H32N2O4S — CID 123774223

IUPACmethyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C3=CCC(c4snc(C)c4NC(=O)OC(C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C30H32N2O4S/c1-19-26(31-29(34)36-20(2)21-7-5-4-6-8-21)27(37-32-19)24-11-9-22(10-12-24)23-13-15-25(16-14-23)30(17-18-30)28(33)35-3/h4-9,13-16,20,24H,10-12,17-18H2,1-3H3,(H,31,34)
InChIKeyWXZGJGYFGMVPNV-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.32
Rot. Bonds7

About methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 123774223) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID123774223
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Namemethyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C3=CCC(c4snc(C)c4NC(=O)OC(C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C30H32N2O4S/c1-19-26(31-29(34)36-20(2)21-7-5-4-6-8-21)27(37-32-19)24-11-9-22(10-12-24)23-13-15-25(16-14-23)30(17-18-30)28(33)35-3/h4-9,13-16,20,24H,10-12,17-18H2,1-3H3,(H,31,34)
InChIKeyWXZGJGYFGMVPNV-UHFFFAOYSA-N
XLogP7.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.32
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-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
[(1R)-1-phenylethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622793
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
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-[1-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-4-yl]-3-methyl-1,2-thiazol-4-yl]carbamate
CID 172622736
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
methyl 1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]-1-benzothiophen-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266264
methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 123205716
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate (CID 123774223) is methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(C3=CCC(c4snc(C)c4NC(=O)OC(C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is WXZGJGYFGMVPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-19-26(31-29(34)36-20(2)21-7-5-4-6-8-21)27(37-32-19)24-11-9-22(10-12-24)23-13-15-25(16-14-23)30(17-18-30)28(33)35-3/h4-9,13-16,20,24H,10-12,17-18H2,1-3H3,(H,31,34).
What are the key properties of methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 7.32, 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-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]cyclohexen-1-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123774223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).