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

C26H31F3N6O5S — CID 59279677

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

1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea (PubChem CID 59279677) has the molecular formula C26H31F3N6O5S and a molecular weight of 596.63 g/mol. Its IUPAC name is 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea
• PubChem CID: 59279677
• Molecular Formula: C26H31F3N6O5S
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.20
• IUPAC Name: 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea
• SMILES: CNC(=O)Nc1sc2nc(C(F)(F)F)ccc2c1C(=O)N1CCC(N2CCCC3(C2)OC(=O)N(C(C)C)C3=O)CC1
• InChI: InChI=1S/C26H31F3N6O5S/c1-14(2)35-22(37)25(40-24(35)39)9-4-10-34(13-25)15-7-11-33(12-8-15)21(36)18-16-5-6-17(26(27,28)29)31-19(16)41-20(18)32-23(38)30-3/h5-6,14-15H,4,7-13H2,1-3H3,(H2,30,32,38)
• InChIKey: VKMMJSFLCQGULN-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea (CID 59279677) is 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea.

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

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

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

The InChIKey is VKMMJSFLCQGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O5S/c1-14(2)35-22(37)25(40-24(35)39)9-4-10-34(13-25)15-7-11-33(12-8-15)21(36)18-16-5-6-17(26(27,28)29)31-19(16)41-20(18)32-23(38)30-3/h5-6,14-15H,4,7-13H2,1-3H3,(H2,30,32,38).

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

1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea has a molecular weight of 596.63 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3-methylurea is sourced from PubChem (CID 59279677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).