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

C31H28N2O4S — CID 71266086

IUPACmethyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OC4(c5ccccc5)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H28N2O4S/c1-20-26(32-29(35)37-31(18-19-31)25-6-4-3-5-7-25)27(38-33-20)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)28(34)36-2/h3-15H,16-19H2,1-2H3,(H,32,35)
InChIKeyXUVFRVUNEYZUQB-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.23
Rot. Bonds7

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

methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71266086) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71266086
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Namemethyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OC4(c5ccccc5)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H28N2O4S/c1-20-26(32-29(35)37-31(18-19-31)25-6-4-3-5-7-25)27(38-33-20)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)28(34)36-2/h3-15H,16-19H2,1-2H3,(H,32,35)
InChIKeyXUVFRVUNEYZUQB-UHFFFAOYSA-N
XLogP7.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate 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
methyl 1-[4-[4-[4-[(3-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266280
methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265789
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 144533911
1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266205
sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144534000
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 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-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533475
methyl 1-[4-[3-cyano-4-[3-methyl-4-(methylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144533507
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71266086) is methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)OC4(c5ccccc5)CC4)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is XUVFRVUNEYZUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-20-26(32-29(35)37-31(18-19-31)25-6-4-3-5-7-25)27(38-33-20)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)28(34)36-2/h3-15H,16-19H2,1-2H3,(H,32,35).
What are the key properties of methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 7.23, 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-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71266086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).