5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide

C23H25N5O3S — CID 55933194

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide (PubChem CID 55933194) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
• PubChem CID: 55933194
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
• SMILES: O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(-c2ccc3c(c2)OCCO3)s1
• InChI: InChI=1S/C23H25N5O3S/c29-22(24-8-9-27-10-12-28(13-11-27)23-25-6-1-7-26-23)21-5-4-20(32-21)17-2-3-18-19(16-17)31-15-14-30-18/h1-7,16H,8-15H2,(H,24,29)
• InChIKey: LAYAZSKBSCRAMJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide (CID 55933194) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide is O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(-c2ccc3c(c2)OCCO3)s1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide?

The InChIKey is LAYAZSKBSCRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-22(24-8-9-27-10-12-28(13-11-27)23-25-6-1-7-26-23)21-5-4-20(32-21)17-2-3-18-19(16-17)31-15-14-30-18/h1-7,16H,8-15H2,(H,24,29).

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55933194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).