1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea

C21H30N4O3S — CID 30606508

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea (PubChem CID 30606508) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea
• PubChem CID: 30606508
• Molecular Formula: C21H30N4O3S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea
• SMILES: COc1ccc(CNC(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1OC
• InChI: InChI=1S/C21H30N4O3S/c1-24-7-9-25(10-8-24)18(17-6-11-29-15-17)14-23-21(26)22-13-16-4-5-19(27-2)20(12-16)28-3/h4-6,11-12,15,18H,7-10,13-14H2,1-3H3,(H2,22,23,26)/t18-/m0/s1
• InChIKey: SZWDRQQJDFKHNT-SFHVURJKSA-N
• XLogP: 2.55
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea (CID 30606508) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea is COc1ccc(CNC(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1OC.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea?

The InChIKey is SZWDRQQJDFKHNT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-24-7-9-25(10-8-24)18(17-6-11-29-15-17)14-23-21(26)22-13-16-4-5-19(27-2)20(12-16)28-3/h4-6,11-12,15,18H,7-10,13-14H2,1-3H3,(H2,22,23,26)/t18-/m0/s1.

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea?

1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea has a molecular weight of 418.56 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea is sourced from PubChem (CID 30606508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).