1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea

C27H34N6O4S — CID 59373380

About 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea

1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea (PubChem CID 59373380) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea
• PubChem CID: 59373380
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea
• SMILES: CCNC(=O)Nc1sc(-c2ccccn2)cc1C(=O)N1CCC(N2CCCC3(CC(=O)N(C)C3=O)C2)CC1
• InChI: InChI=1S/C27H34N6O4S/c1-3-28-26(37)30-23-19(15-21(38-23)20-7-4-5-11-29-20)24(35)32-13-8-18(9-14-32)33-12-6-10-27(17-33)16-22(34)31(2)25(27)36/h4-5,7,11,15,18H,3,6,8-10,12-14,16-17H2,1-2H3,(H2,28,30,37)
• InChIKey: QRWCRAAXUMYBOI-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 114.95 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	538.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea?

The IUPAC name of 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea (CID 59373380) is 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea is CCNC(=O)Nc1sc(-c2ccccn2)cc1C(=O)N1CCC(N2CCCC3(CC(=O)N(C)C3=O)C2)CC1.

What is the InChIKey of 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea?

The InChIKey is QRWCRAAXUMYBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-3-28-26(37)30-23-19(15-21(38-23)20-7-4-5-11-29-20)24(35)32-13-8-18(9-14-32)33-12-6-10-27(17-33)16-22(34)31(2)25(27)36/h4-5,7,11,15,18H,3,6,8-10,12-14,16-17H2,1-2H3,(H2,28,30,37).

What are the key properties of 1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea?

1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea has a molecular weight of 538.67 g/mol, XLogP of 3.03, 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-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea is sourced from PubChem (CID 59373380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).