tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate

C33H32Cl2N4O4S — CID 142582225

IUPACtert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)cc(-c2cnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)s2)c1
InChIInChI=1S/C33H32Cl2N4O4S/c1-33(2,3)42-31(40)19-9-18(10-20(11-19)41-4)27-14-37-32(44-27)39-15-23-21(24(23)16-39)7-8-22-29(38-43-30(22)17-5-6-17)28-25(34)12-36-13-26(28)35/h7-14,17,21,23-24H,5-6,15-16H2,1-4H3/b8-7+
InChIKeyCFSWJLZLEPDZOW-BQYQJAHWSA-N
MW651.62 g/mol
LogP8.40
Rot. Bonds8

About tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate

tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate (PubChem CID 142582225) has the molecular formula C33H32Cl2N4O4S and a molecular weight of 651.62 g/mol. Its IUPAC name is tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate
PubChem CID142582225
Molecular FormulaC33H32Cl2N4O4S
Molecular Weight651.62 g/mol
Exact Mass650.15
IUPAC Nametert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)cc(-c2cnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)s2)c1
InChIInChI=1S/C33H32Cl2N4O4S/c1-33(2,3)42-31(40)19-9-18(10-20(11-19)41-4)27-14-37-32(44-27)39-15-23-21(24(23)16-39)7-8-22-29(38-43-30(22)17-5-6-17)28-25(34)12-36-13-26(28)35/h7-14,17,21,23-24H,5-6,15-16H2,1-4H3/b8-7+
InChIKeyCFSWJLZLEPDZOW-BQYQJAHWSA-N
XLogP8.40
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid
CID 155090803
3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)benzoic acid
CID 155609953
3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 155090857
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxy-1,5-naphthyridine-2-carboxylic acid
CID 155099162
2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid
CID 155090920
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]quinoxaline-2-carboxylic acid
CID 155090813
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylpyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 155091048
3-[3-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(hydroxymethyl)benzoic acid
CID 155609952
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid
CID 142582175
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
CID 142582345
3-[[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-methoxybenzoic acid
CID 138584484
3-[[1-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methoxy]-5-methoxybenzoic acid
CID 170170837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate?
The IUPAC name of tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate (CID 142582225) is tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate is COc1cc(C(=O)OC(C)(C)C)cc(-c2cnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)s2)c1.
What is the InChIKey of tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate?
The InChIKey is CFSWJLZLEPDZOW-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4S/c1-33(2,3)42-31(40)19-9-18(10-20(11-19)41-4)27-14-37-32(44-27)39-15-23-21(24(23)16-39)7-8-22-29(38-43-30(22)17-5-6-17)28-25(34)12-36-13-26(28)35/h7-14,17,21,23-24H,5-6,15-16H2,1-4H3/b8-7+.
What are the key properties of tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate?
tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate has a molecular weight of 651.62 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate is sourced from PubChem (CID 142582225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).