1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

C30H34Cl2N4O4S — CID 58679385

About 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679385) has the molecular formula C30H34Cl2N4O4S and a molecular weight of 617.60 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 58679385
• Molecular Formula: C30H34Cl2N4O4S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.17
• IUPAC Name: 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: COc1ccc(CN2CCN(C(=O)c3cc(C(C)(C)C)sc3NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C2=O)cc1
• InChI: InChI=1S/C30H34Cl2N4O4S/c1-29(2,3)23-16-20(25(41-23)34-28(39)33-22-9-7-8-21(31)24(22)32)26(37)36-15-14-35(27(38)30(36,4)5)17-18-10-12-19(40-6)13-11-18/h7-13,16H,14-15,17H2,1-6H3,(H2,33,34,39)
• InChIKey: YQIWXTLNYWWGBH-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (CID 58679385) is 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is COc1ccc(CN2CCN(C(=O)c3cc(C(C)(C)C)sc3NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C2=O)cc1.

What is the InChIKey of 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is YQIWXTLNYWWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4S/c1-29(2,3)23-16-20(25(41-23)34-28(39)33-22-9-7-8-21(31)24(22)32)26(37)36-15-14-35(27(38)30(36,4)5)17-18-10-12-19(40-6)13-11-18/h7-13,16H,14-15,17H2,1-6H3,(H2,33,34,39).

What are the key properties of 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 617.60 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-[4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).