3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C22H28N4O2S — CID 110251301

About 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 110251301) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• PubChem CID: 110251301
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• SMILES: Cc1nn(C)cc1CN1CCOC(c2c(C(=O)NC(C)C)sc3ccccc23)C1
• InChI: InChI=1S/C22H28N4O2S/c1-14(2)23-22(27)21-20(17-7-5-6-8-19(17)29-21)18-13-26(9-10-28-18)12-16-11-25(4)24-15(16)3/h5-8,11,14,18H,9-10,12-13H2,1-4H3,(H,23,27)
• InChIKey: XNFAYMYXTKNSBH-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 110251301) is 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is Cc1nn(C)cc1CN1CCOC(c2c(C(=O)NC(C)C)sc3ccccc23)C1.

What is the InChIKey of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The InChIKey is XNFAYMYXTKNSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-14(2)23-22(27)21-20(17-7-5-6-8-19(17)29-21)18-13-26(9-10-28-18)12-16-11-25(4)24-15(16)3/h5-8,11,14,18H,9-10,12-13H2,1-4H3,(H,23,27).

What are the key properties of 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).