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

C26H30Cl2N4O6 — CID 174981290

IUPACtert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
SMILESCCOc1cc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC
InChIInChI=1S/C26H30Cl2N4O6/c1-7-36-20-10-15(8-9-19(20)35-6)24-32-21(22(37-24)14(2)31-25(34)38-26(3,4)5)23(33)30-11-16-17(27)12-29-13-18(16)28/h8-10,12-14H,7,11H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyBZIOUBCLMGAWIV-UHFFFAOYSA-N
MW565.45 g/mol
LogP5.97
Rot. Bonds9

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

tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate (PubChem CID 174981290) 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)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
PubChem CID174981290
Molecular FormulaC26H30Cl2N4O6
Molecular Weight565.45 g/mol
Exact Mass564.15
IUPAC Nametert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
SMILESCCOc1cc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC
InChIInChI=1S/C26H30Cl2N4O6/c1-7-36-20-10-15(8-9-19(20)35-6)24-32-21(22(37-24)14(2)31-25(34)38-26(3,4)5)23(33)30-11-16-17(27)12-29-13-18(16)28/h8-10,12-14H,7,11H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyBZIOUBCLMGAWIV-UHFFFAOYSA-N
XLogP5.97
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 ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118471526
methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174982837
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118475859
methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate
CID 174981489
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174982948
[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 158017359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate is CCOc1cc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c(C(C)NC(=O)OC(C)(C)C)o2)ccc1OC.
What is the InChIKey of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
The InChIKey is BZIOUBCLMGAWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O6/c1-7-36-20-10-15(8-9-19(20)35-6)24-32-21(22(37-24)14(2)31-25(34)38-26(3,4)5)23(33)30-11-16-17(27)12-29-13-18(16)28/h8-10,12-14H,7,11H2,1-6H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate?
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate has a molecular weight of 565.45 g/mol, XLogP of 5.97, 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)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 174981290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).