tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate

C26H29Cl2N3O6 — CID 175332110

IUPACtert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
SMILESCCOc1cc(-c2nc(C(=O)Cc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC
InChIInChI=1S/C26H29Cl2N3O6/c1-7-35-21-10-15(8-9-20(21)34-6)24-31-22(19(32)11-16-17(27)12-29-13-18(16)28)23(36-24)14(2)30-25(33)37-26(3,4)5/h8-10,12-14H,7,11H2,1-6H3,(H,30,33)
InChIKeyCUEFBNLJFHPAIP-UHFFFAOYSA-N
MW550.44 g/mol
LogP6.46
Rot. Bonds9

About tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate

tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate (PubChem CID 175332110) has the molecular formula C26H29Cl2N3O6 and a molecular weight of 550.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
PubChem CID175332110
Molecular FormulaC26H29Cl2N3O6
Molecular Weight550.44 g/mol
Exact Mass549.14
IUPAC Nametert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
SMILESCCOc1cc(-c2nc(C(=O)Cc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC
InChIInChI=1S/C26H29Cl2N3O6/c1-7-35-21-10-15(8-9-20(21)34-6)24-31-22(19(32)11-16-17(27)12-29-13-18(16)28)23(36-24)14(2)30-25(33)37-26(3,4)5/h8-10,12-14H,7,11H2,1-6H3,(H,30,33)
InChIKeyCUEFBNLJFHPAIP-UHFFFAOYSA-N
XLogP6.46
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate 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

tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 174981290
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 174981215
5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 174981581
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
CID 158911618
methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174982837
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 118471121
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118475859
[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate
CID 174982825
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174981277
ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate
CID 174983211
1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 175332398

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate (CID 175332110) is tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate is CCOc1cc(-c2nc(C(=O)Cc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC.
What is the InChIKey of tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The InChIKey is CUEFBNLJFHPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O6/c1-7-35-21-10-15(8-9-20(21)34-6)24-31-22(19(32)11-16-17(27)12-29-13-18(16)28)23(36-24)14(2)30-25(33)37-26(3,4)5/h8-10,12-14H,7,11H2,1-6H3,(H,30,33).
What are the key properties of tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate has a molecular weight of 550.44 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 175332110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).