1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

C27H37N7O3S — CID 24957449

About 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 24957449) has the molecular formula C27H37N7O3S and a molecular weight of 539.71 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
• PubChem CID: 24957449
• Molecular Formula: C27H37N7O3S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
• SMILES: CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1
• InChI: InChI=1S/C27H37N7O3S/c1-5-28-26(37)30-23-21(20-8-6-12-29-22(20)38-23)24(35)32-14-9-19(10-15-32)33-13-7-11-27(16-33)25(36)34(17(2)3)18(4)31-27/h6,8,12,17,19H,5,7,9-11,13-16H2,1-4H3,(H2,28,30,37)
• InChIKey: QQYQBZLIZPFQDF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 110.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?

The IUPAC name of 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (CID 24957449) is 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1.

What is the InChIKey of 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?

The InChIKey is QQYQBZLIZPFQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-5-28-26(37)30-23-21(20-8-6-12-29-22(20)38-23)24(35)32-14-9-19(10-15-32)33-13-7-11-27(16-33)25(36)34(17(2)3)18(4)31-27/h6,8,12,17,19H,5,7,9-11,13-16H2,1-4H3,(H2,28,30,37).

What are the key properties of 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?

1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 539.71 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 24957449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).