N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide

C24H25N3O3S — CID 41139790

About N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 41139790) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 41139790
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)no2)c1
• InChI: InChI=1S/C24H25N3O3S/c1-24(2,3)15-8-9-17-18(13-25)23(31-21(17)11-15)26-22(28)19-12-20(30-27-19)14-6-5-7-16(10-14)29-4/h5-7,10,12,15H,8-9,11H2,1-4H3,(H,26,28)/t15-/m1/s1
• InChIKey: FUETUFSSHFXHMC-OAHLLOKOSA-N
• XLogP: 5.69
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 41139790) is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)no2)c1.

What is the InChIKey of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?

The InChIKey is FUETUFSSHFXHMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-24(2,3)15-8-9-17-18(13-25)23(31-21(17)11-15)26-22(28)19-12-20(30-27-19)14-6-5-7-16(10-14)29-4/h5-7,10,12,15H,8-9,11H2,1-4H3,(H,26,28)/t15-/m1/s1.

What are the key properties of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 41139790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).