1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

C26H34N6O4S — CID 59373318

About 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 59373318) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
• PubChem CID: 59373318
• Molecular Formula: C26H34N6O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
• SMILES: CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(CC)C3=O)CC1
• InChI: InChI=1S/C26H34N6O4S/c1-3-27-24(35)28-21-20(18-8-5-6-9-19(18)37-21)22(33)30-14-10-17(11-15-30)31-13-7-12-26(16-31)23(34)32(4-2)25(36)29-26/h5-6,8-9,17H,3-4,7,10-16H2,1-2H3,(H,29,36)(H2,27,28,35)
• InChIKey: ZGHGFDPBAVAWPZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

The IUPAC name of 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 59373318) is 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(CC)C3=O)CC1.

What is the InChIKey of 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

The InChIKey is ZGHGFDPBAVAWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-3-27-24(35)28-21-20(18-8-5-6-9-19(18)37-21)22(33)30-14-10-17(11-15-30)31-13-7-12-26(16-31)23(34)32(4-2)25(36)29-26/h5-6,8-9,17H,3-4,7,10-16H2,1-2H3,(H,29,36)(H2,27,28,35).

What are the key properties of 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 526.66 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 59373318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).