8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H31N3O3S — CID 172664420

About 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172664420) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 172664420
• Molecular Formula: C21H31N3O3S
• Molecular Weight: 405.56 g/mol
• Exact Mass: 405.21
• IUPAC Name: 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: Cc1nc(C(C)C)sc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O
• InChI: InChI=1S/C21H31N3O3S/c1-14(2)18-22-15(3)17(28-18)19(25)24-10-6-21(7-11-24)12-16(27-20(21)26)13-23-8-4-5-9-23/h14,16H,4-13H2,1-3H3
• InChIKey: ZNLBLWIHBUGLCK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172664420) is 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1nc(C(C)C)sc1C(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O.

What is the InChIKey of 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is ZNLBLWIHBUGLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-14(2)18-22-15(3)17(28-18)19(25)24-10-6-21(7-11-24)12-16(27-20(21)26)13-23-8-4-5-9-23/h14,16H,4-13H2,1-3H3.

What are the key properties of 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 405.56 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172664420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).