1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea

C33H42N6O4S — CID 59190658

About 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea

1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea (PubChem CID 59190658) has the molecular formula C33H42N6O4S and a molecular weight of 618.80 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
• PubChem CID: 59190658
• Molecular Formula: C33H42N6O4S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.30
• IUPAC Name: 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)nc1
• InChI: InChI=1S/C33H42N6O4S/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-25-19-26(32(2,3)4)44-28(25)29(40)39-13-12-37(7)30(41)33(39,5)6/h8-11,18-20H,12-17H2,1-7H3,(H2,35,36,42)
• InChIKey: MWPBYEFZWZRZKX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

The IUPAC name of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea (CID 59190658) is 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea.

What is the SMILES notation for 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

The canonical SMILES for 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCN(C)C(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)nc1.

What is the InChIKey of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

The InChIKey is MWPBYEFZWZRZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4S/c1-21-8-10-23(18-24(21)22-9-11-27(34-20-22)38-14-16-43-17-15-38)35-31(42)36-25-19-26(32(2,3)4)44-28(25)29(40)39-13-12-37(7)30(41)33(39,5)6/h8-11,18-20H,12-17H2,1-7H3,(H2,35,36,42).

What are the key properties of 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea?

1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea has a molecular weight of 618.80 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea is sourced from PubChem (CID 59190658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).