1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea

C27H37N7O4S — CID 59279790

About 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea

1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea (PubChem CID 59279790) has the molecular formula C27H37N7O4S and a molecular weight of 555.71 g/mol. Its IUPAC name is 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea
• PubChem CID: 59279790
• Molecular Formula: C27H37N7O4S
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.26
• IUPAC Name: 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(C(C)C)C3=O)CC1
• InChI: InChI=1S/C27H37N7O4S/c1-5-28-25(37)30-22-20(19-8-7-17(4)29-21(19)39-22)23(35)32-13-9-18(10-14-32)33-12-6-11-27(15-33)24(36)34(16(2)3)26(38)31-27/h7-8,16,18H,5-6,9-15H2,1-4H3,(H,31,38)(H2,28,30,37)
• InChIKey: AKUXSTUUYYHYFK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 126.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The IUPAC name of 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea (CID 59279790) is 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The canonical SMILES for 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(C(C)C)C3=O)CC1.

What is the InChIKey of 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The InChIKey is AKUXSTUUYYHYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O4S/c1-5-28-25(37)30-22-20(19-8-7-17(4)29-21(19)39-22)23(35)32-13-9-18(10-14-32)33-12-6-11-27(15-33)24(36)34(16(2)3)26(38)31-27/h7-8,16,18H,5-6,9-15H2,1-4H3,(H,31,38)(H2,28,30,37).

What are the key properties of 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea?

1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 555.71 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 59279790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).