5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide

C31H40N6O4S — CID 90937979

About 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide

5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide (PubChem CID 90937979) has the molecular formula C31H40N6O4S and a molecular weight of 592.77 g/mol. Its IUPAC name is 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
• PubChem CID: 90937979
• Molecular Formula: C31H40N6O4S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.28
• IUPAC Name: 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
• SMILES: CCNC(=O)c1ccc(-c2cc(NC(=O)NC3SC(C(C)(C)C)=CC3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1
• InChI: InChI=1S/C31H40N6O4S/c1-8-32-25(38)23-12-10-19(17-34-23)21-15-20(11-9-18(21)2)35-29(41)36-26-22(16-24(42-26)30(3,4)5)27(39)37-14-13-33-28(40)31(37,6)7/h9-12,15-17,22,26H,8,13-14H2,1-7H3,(H,32,38)(H,33,40)(H2,35,36,41)
• InChIKey: SOUBPPAUTNEWHF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 132.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

The IUPAC name of 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide (CID 90937979) is 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

The canonical SMILES for 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1ccc(-c2cc(NC(=O)NC3SC(C(C)(C)C)=CC3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.

What is the InChIKey of 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

The InChIKey is SOUBPPAUTNEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4S/c1-8-32-25(38)23-12-10-19(17-34-23)21-15-20(11-9-18(21)2)35-29(41)36-26-22(16-24(42-26)30(3,4)5)27(39)37-14-13-33-28(40)31(37,6)7/h9-12,15-17,22,26H,8,13-14H2,1-7H3,(H,32,38)(H,33,40)(H2,35,36,41).

What are the key properties of 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide has a molecular weight of 592.77 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 90937979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).