1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea

C22H24ClN5O3S — CID 58679370

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea (PubChem CID 58679370) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea
• PubChem CID: 58679370
• Molecular Formula: C22H24ClN5O3S
• Molecular Weight: 473.99 g/mol
• Exact Mass: 473.13
• IUPAC Name: 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea
• SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)c(Cl)c2)s1
• InChI: InChI=1S/C22H24ClN5O3S/c1-22(2,3)17-11-15(20(30)28-8-6-18(29)25-7-9-28)19(32-17)27-21(31)26-14-5-4-13(12-24)16(23)10-14/h4-5,10-11H,6-9H2,1-3H3,(H,25,29)(H2,26,27,31)
• InChIKey: RFKFHEIGXDAYAI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea (CID 58679370) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)c(Cl)c2)s1.

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

The InChIKey is RFKFHEIGXDAYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-22(2,3)17-11-15(20(30)28-8-6-18(29)25-7-9-28)19(32-17)27-21(31)26-14-5-4-13(12-24)16(23)10-14/h4-5,10-11H,6-9H2,1-3H3,(H,25,29)(H2,26,27,31).

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea has a molecular weight of 473.99 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea is sourced from PubChem (CID 58679370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).