[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C24H26Cl2N4O6 — CID 174981277

About [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174981277) has the molecular formula C24H26Cl2N4O6 and a molecular weight of 537.40 g/mol. Its IUPAC name is [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174981277
• Molecular Formula: C24H26Cl2N4O6
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.12
• IUPAC Name: [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: COc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](CC(C)(C)C)OC(N)=O)o2)cc1OC
• InChI: InChI=1S/C24H26Cl2N4O6/c1-24(2,3)9-17(35-23(27)32)20-19(21(31)29-18-13(25)10-28-11-14(18)26)30-22(36-20)12-6-7-15(33-4)16(8-12)34-5/h6-8,10-11,17H,9H2,1-5H3,(H2,27,32)(H,28,29,31)/t17-/m0/s1
• InChIKey: IJLNFFYLIVCUSM-KRWDZBQOSA-N
• XLogP: 5.89
• TPSA: 138.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174981277) is [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is COc1ccc(-c2nc(C(=O)Nc3c(Cl)cncc3Cl)c([C@H](CC(C)(C)C)OC(N)=O)o2)cc1OC.

What is the InChIKey of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is IJLNFFYLIVCUSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26Cl2N4O6/c1-24(2,3)9-17(35-23(27)32)20-19(21(31)29-18-13(25)10-28-11-14(18)26)30-22(36-20)12-6-7-15(33-4)16(8-12)34-5/h6-8,10-11,17H,9H2,1-5H3,(H2,27,32)(H,28,29,31)/t17-/m0/s1.

What are the key properties of [(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 537.40 g/mol, XLogP of 5.89, 8 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)carbamoyl]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).