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

C32H37N7O4S — CID 44817863

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

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea (PubChem CID 44817863) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea
• PubChem CID: 44817863
• Molecular Formula: C32H37N7O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.26
• IUPAC Name: 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea
• SMILES: Cc1nnc(-c2ccc(-c3cc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCN(C)C(=O)C4(C)C)ccc3C)cn2)o1
• InChI: InChI=1S/C32H37N7O4S/c1-18-9-11-21(15-22(18)20-10-12-24(33-17-20)26-37-36-19(2)43-26)34-30(42)35-27-23(16-25(44-27)31(3,4)5)28(40)39-14-13-38(8)29(41)32(39,6)7/h9-12,15-17H,13-14H2,1-8H3,(H2,34,35,42)
• InChIKey: UHUBSSMYADVEKK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea (CID 44817863) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea is Cc1nnc(-c2ccc(-c3cc(NC(=O)Nc4sc(C(C)(C)C)cc4C(=O)N4CCN(C)C(=O)C4(C)C)ccc3C)cn2)o1.

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

The InChIKey is UHUBSSMYADVEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-18-9-11-21(15-22(18)20-10-12-24(33-17-20)26-37-36-19(2)43-26)34-30(42)35-27-23(16-25(44-27)31(3,4)5)28(40)39-14-13-38(8)29(41)32(39,6)7/h9-12,15-17H,13-14H2,1-8H3,(H2,34,35,42).

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

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea has a molecular weight of 615.76 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 44817863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).