5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide

C31H39N7O4S — CID 59190605

About 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide

5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide (PubChem CID 59190605) has the molecular formula C31H39N7O4S and a molecular weight of 605.77 g/mol. Its IUPAC name is 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
• PubChem CID: 59190605
• Molecular Formula: C31H39N7O4S
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.28
• IUPAC Name: 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
• SMILES: CCNC(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)nc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1
• InChI: InChI=1S/C31H39N7O4S/c1-9-32-24(39)22-13-11-19(17-33-22)21-16-20(12-10-18(21)2)34-29(42)36-25-23(35-27(43-25)30(3,4)5)26(40)38-15-14-37(8)28(41)31(38,6)7/h10-13,16-17H,9,14-15H2,1-8H3,(H,32,39)(H2,34,36,42)
• InChIKey: JFQZDPNFVYHDBZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 136.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

The IUPAC name of 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide (CID 59190605) is 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

The canonical SMILES for 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)nc3C(=O)N3CCN(C)C(=O)C3(C)C)ccc2C)cn1.

What is the InChIKey of 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

The InChIKey is JFQZDPNFVYHDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4S/c1-9-32-24(39)22-13-11-19(17-33-22)21-16-20(12-10-18(21)2)34-29(42)36-25-23(35-27(43-25)30(3,4)5)26(40)38-15-14-37(8)28(41)31(38,6)7/h10-13,16-17H,9,14-15H2,1-8H3,(H,32,39)(H2,34,36,42).

What are the key properties of 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide?

5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide has a molecular weight of 605.77 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[2-tert-butyl-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 59190605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).