3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide

C25H33FN4O3S — CID 71042559

About 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide

3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide (PubChem CID 71042559) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide
• PubChem CID: 71042559
• Molecular Formula: C25H33FN4O3S
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.23
• IUPAC Name: 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCC(N)=O)c4)CC3)C2)cs1
• InChI: InChI=1S/C25H33FN4O3S/c1-17(2)23-28-21(15-34-23)24(32)30-11-12-33-25(16-30)7-9-29(10-8-25)14-18-3-5-20(26)19(13-18)4-6-22(27)31/h3,5,13,15,17H,4,6-12,14,16H2,1-2H3,(H2,27,31)
• InChIKey: QWGABUOCULMMCS-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide?

The IUPAC name of 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide (CID 71042559) is 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide.

What is the SMILES notation for 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide?

The canonical SMILES for 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCC(N)=O)c4)CC3)C2)cs1.

What is the InChIKey of 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide?

The InChIKey is QWGABUOCULMMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-17(2)23-28-21(15-34-23)24(32)30-11-12-33-25(16-30)7-9-29(10-8-25)14-18-3-5-20(26)19(13-18)4-6-22(27)31/h3,5,13,15,17H,4,6-12,14,16H2,1-2H3,(H2,27,31).

What are the key properties of 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide?

3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide has a molecular weight of 488.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 71042559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).