1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

C25H33Cl2N5O3S — CID 53384644

About 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 53384644) has the molecular formula C25H33Cl2N5O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 53384644
• Molecular Formula: C25H33Cl2N5O3S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.17
• IUPAC Name: 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
• InChI: InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)
• InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	5.23
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-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (CID 53384644) is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O.

What is the InChIKey of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is SIUIQMQVKUUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35).

What are the key properties of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?

1-[5-tert-butyl-3-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 554.54 g/mol, XLogP of 5.23, 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-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 53384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).