N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide

C25H39N3O3S — CID 45168325

About N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide

N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide (PubChem CID 45168325) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
• PubChem CID: 45168325
• Molecular Formula: C25H39N3O3S
• Molecular Weight: 461.67 g/mol
• Exact Mass: 461.27
• IUPAC Name: N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide
• SMILES: O=C(NCC1CCC2(CCN(Cc3cc(CN4CCCC4)cs3)CC2)O1)C1CCOCC1
• InChI: InChI=1S/C25H39N3O3S/c29-24(21-4-13-30-14-5-21)26-16-22-3-6-25(31-22)7-11-28(12-8-25)18-23-15-20(19-32-23)17-27-9-1-2-10-27/h15,19,21-22H,1-14,16-18H2,(H,26,29)
• InChIKey: MMJZJLIEBCFVAR-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?

The IUPAC name of N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide (CID 45168325) is N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide.

What is the SMILES notation for N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?

The canonical SMILES for N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide is O=C(NCC1CCC2(CCN(Cc3cc(CN4CCCC4)cs3)CC2)O1)C1CCOCC1.

What is the InChIKey of N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?

The InChIKey is MMJZJLIEBCFVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c29-24(21-4-13-30-14-5-21)26-16-22-3-6-25(31-22)7-11-28(12-8-25)18-23-15-20(19-32-23)17-27-9-1-2-10-27/h15,19,21-22H,1-14,16-18H2,(H,26,29).

What are the key properties of N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide?

N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide has a molecular weight of 461.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[8-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 45168325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).