methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H32N4O6S — CID 43931256

About methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43931256) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 43931256
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2)sc2c1CCCC2
• InChI: InChI=1S/C27H32N4O6S/c1-34-19-11-10-16(13-20(19)35-2)24-28-22(37-30-24)15-31-12-6-7-17(14-31)25(32)29-26-23(27(33)36-3)18-8-4-5-9-21(18)38-26/h10-11,13,17H,4-9,12,14-15H2,1-3H3,(H,29,32)
• InChIKey: AMFAKMYFEGBLTO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43931256) is methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCN(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2)sc2c1CCCC2.

What is the InChIKey of methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AMFAKMYFEGBLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-34-19-11-10-16(13-20(19)35-2)24-28-22(37-30-24)15-31-12-6-7-17(14-31)25(32)29-26-23(27(33)36-3)18-8-4-5-9-21(18)38-26/h10-11,13,17H,4-9,12,14-15H2,1-3H3,(H,29,32).

What are the key properties of methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43931256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).