1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea

C26H35N5O4S — CID 24958944

About 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea

1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea (PubChem CID 24958944) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea
• PubChem CID: 24958944
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
• InChI: InChI=1S/C26H35N5O4S/c1-4-27-24(34)29-21-19(18-7-5-11-28-20(18)36-21)22(32)30-13-8-17(9-14-30)31-12-6-10-26(16-31)15-25(2,3)35-23(26)33/h5,7,11,17H,4,6,8-10,12-16H2,1-3H3,(H2,27,29,34)
• InChIKey: CEQPJZOXNWNNFM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The IUPAC name of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea (CID 24958944) is 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The canonical SMILES for 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.

What is the InChIKey of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea?

The InChIKey is CEQPJZOXNWNNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-4-27-24(34)29-21-19(18-7-5-11-28-20(18)36-21)22(32)30-13-8-17(9-14-30)31-12-6-10-26(16-31)15-25(2,3)35-23(26)33/h5,7,11,17H,4,6,8-10,12-16H2,1-3H3,(H2,27,29,34).

What are the key properties of 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea?

1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 513.66 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 24958944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).