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

C26H30Cl2N4O6 — CID 174981215

IUPACtert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
SMILESCCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)cc1OCC
InChIInChI=1S/C26H30Cl2N4O6/c1-7-35-18-10-9-15(11-19(18)36-8-2)24-32-21(23(33)31-20-16(27)12-29-13-17(20)28)22(37-24)14(3)30-25(34)38-26(4,5)6/h9-14H,7-8H2,1-6H3,(H,30,34)(H,29,31,33)
InChIKeyFJCHHQUQLOIFHJ-UHFFFAOYSA-N
MW565.45 g/mol
LogP6.68
Rot. Bonds9

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

tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate (PubChem CID 174981215) has the molecular formula C26H30Cl2N4O6 and a molecular weight of 565.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
PubChem CID174981215
Molecular FormulaC26H30Cl2N4O6
Molecular Weight565.45 g/mol
Exact Mass564.15
IUPAC Nametert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
SMILESCCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)cc1OCC
InChIInChI=1S/C26H30Cl2N4O6/c1-7-35-18-10-9-15(11-19(18)36-8-2)24-32-21(23(33)31-20-16(27)12-29-13-17(20)28)22(37-24)14(3)30-25(34)38-26(4,5)6/h9-14H,7-8H2,1-6H3,(H,30,34)(H,29,31,33)
InChIKeyFJCHHQUQLOIFHJ-UHFFFAOYSA-N
XLogP6.68
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.45
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 175332110
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
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118475859
1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 175332398
[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 158017359
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
[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate
CID 174982825
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118476017
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174981277
methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174982837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate (CID 174981215) is tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate is CCOc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)cc1OCC.
What is the InChIKey of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The InChIKey is FJCHHQUQLOIFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O6/c1-7-35-18-10-9-15(11-19(18)36-8-2)24-32-21(23(33)31-20-16(27)12-29-13-17(20)28)22(37-24)14(3)30-25(34)38-26(4,5)6/h9-14H,7-8H2,1-6H3,(H,30,34)(H,29,31,33).
What are the key properties of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate has a molecular weight of 565.45 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 174981215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).