[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate

C23H24Cl2N4O6 — CID 158911618

IUPAC[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
SMILESCCOc1ccc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c([C@H](C)OC(N)=O)o2)cc1OCC
InChIInChI=1S/C23H24Cl2N4O6/c1-4-32-17-7-6-13(8-18(17)33-5-2)22-29-19(20(35-22)12(3)34-23(26)31)21(30)28-9-14-15(24)10-27-11-16(14)25/h6-8,10-12H,4-5,9H2,1-3H3,(H2,26,31)(H,28,30)/t12-/m0/s1
InChIKeyJGSLGDGOMGXCBW-LBPRGKRZSA-N
MW523.37 g/mol
LogP4.93
Rot. Bonds10

About [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate

[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate (PubChem CID 158911618) has the molecular formula C23H24Cl2N4O6 and a molecular weight of 523.37 g/mol. Its IUPAC name is [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
PubChem CID158911618
Molecular FormulaC23H24Cl2N4O6
Molecular Weight523.37 g/mol
Exact Mass522.11
IUPAC Name[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
SMILESCCOc1ccc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c([C@H](C)OC(N)=O)o2)cc1OCC
InChIInChI=1S/C23H24Cl2N4O6/c1-4-32-17-7-6-13(8-18(17)33-5-2)22-29-19(20(35-22)12(3)34-23(26)31)21(30)28-9-14-15(24)10-27-11-16(14)25/h6-8,10-12H,4-5,9H2,1-3H3,(H2,26,31)(H,28,30)/t12-/m0/s1
InChIKeyJGSLGDGOMGXCBW-LBPRGKRZSA-N
XLogP4.93
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 174981581
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
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
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,6-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174981442
[(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 159542561
5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 118471121
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)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174982948
5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118471526
[(1S)-1-[4-carbonofluoridoyl-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] N-tert-butylcarbamate
CID 174982825

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate?
The IUPAC name of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate (CID 158911618) is [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate.
What is the SMILES notation for [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate?
The canonical SMILES for [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate is CCOc1ccc(-c2nc(C(=O)NCc3c(Cl)cncc3Cl)c([C@H](C)OC(N)=O)o2)cc1OCC.
What is the InChIKey of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate?
The InChIKey is JGSLGDGOMGXCBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24Cl2N4O6/c1-4-32-17-7-6-13(8-18(17)33-5-2)22-29-19(20(35-22)12(3)34-23(26)31)21(30)28-9-14-15(24)10-27-11-16(14)25/h6-8,10-12H,4-5,9H2,1-3H3,(H2,26,31)(H,28,30)/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate?
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate has a molecular weight of 523.37 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate is sourced from PubChem (CID 158911618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).