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

C28H35F3N6O4S — CID 24957451

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

1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea (PubChem CID 24957451) has the molecular formula C28H35F3N6O4S and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea
• PubChem CID: 24957451
• Molecular Formula: C28H35F3N6O4S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.24
• IUPAC Name: 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC(N2CCCC3(CC(=O)N(C(C)C)C3=O)C2)CC1
• InChI: InChI=1S/C28H35F3N6O4S/c1-4-32-26(41)34-23-21(18-6-7-19(28(29,30)31)33-22(18)42-23)24(39)35-12-8-17(9-13-35)36-11-5-10-27(15-36)14-20(38)37(16(2)3)25(27)40/h6-7,16-17H,4-5,8-15H2,1-3H3,(H2,32,34,41)
• InChIKey: FLVGSXXYAFWDAE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	4.31
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-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The IUPAC name of 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea (CID 24957451) is 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea.

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

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

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

The InChIKey is FLVGSXXYAFWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O4S/c1-4-32-26(41)34-23-21(18-6-7-19(28(29,30)31)33-22(18)42-23)24(39)35-12-8-17(9-13-35)36-11-5-10-27(15-36)14-20(38)37(16(2)3)25(27)40/h6-7,16-17H,4-5,8-15H2,1-3H3,(H2,32,34,41).

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

1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 608.69 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 24957451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).