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

C27H36N6O4S — CID 59373599

About 1-ethyl-3-[3-[4-(3-ethyl-1-methyl-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-1-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 59373599) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(3-ethyl-1-methyl-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-1-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
• PubChem CID: 59373599
• Molecular Formula: C27H36N6O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-ethyl-3-[3-[4-(3-ethyl-1-methyl-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)C(=O)N(CC)C(=O)N3C)CC1
• InChI: InChI=1S/C27H36N6O4S/c1-4-28-25(36)29-22-21(19-9-6-7-10-20(19)38-22)23(34)31-15-11-18(12-16-31)32-14-8-13-27(17-32)24(35)33(5-2)26(37)30(27)3/h6-7,9-10,18H,4-5,8,11-17H2,1-3H3,(H2,28,29,36)
• InChIKey: RZKJMGGOHVLWLY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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-1-methyl-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-1-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 59373599) is 1-ethyl-3-[3-[4-(3-ethyl-1-methyl-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-1-methyl-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-1-methyl-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)C(=O)N(CC)C(=O)N3C)CC1.

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

The InChIKey is RZKJMGGOHVLWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-4-28-25(36)29-22-21(19-9-6-7-10-20(19)38-22)23(34)31-15-11-18(12-16-31)32-14-8-13-27(17-32)24(35)33(5-2)26(37)30(27)3/h6-7,9-10,18H,4-5,8,11-17H2,1-3H3,(H2,28,29,36).

What are the key properties of 1-ethyl-3-[3-[4-(3-ethyl-1-methyl-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-1-methyl-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 540.69 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[4-(3-ethyl-1-methyl-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 59373599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).