(5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C24H33FN4O3S — CID 66930728

About (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930728) has the molecular formula C24H33FN4O3S and a molecular weight of 476.62 g/mol. Its IUPAC name is (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

• Compound Name: (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
• PubChem CID: 66930728
• Molecular Formula: C24H33FN4O3S
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.23
• IUPAC Name: (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
• SMILES: C[C@H]1C[C@]2(CCN1Cc1ncoc1CC1CCCC1)CN(C)S(=O)(=O)N2c1cccc(F)c1
• InChI: InChI=1S/C24H33FN4O3S/c1-18-14-24(16-27(2)33(30,31)29(24)21-9-5-8-20(25)13-21)10-11-28(18)15-22-23(32-17-26-22)12-19-6-3-4-7-19/h5,8-9,13,17-19H,3-4,6-7,10-12,14-16H2,1-2H3/t18-,24+/m0/s1
• InChIKey: XIUIAXXHGAUWDE-MHECFPHRSA-N
• XLogP: 3.97
• TPSA: 69.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

The IUPAC name of (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930728) is (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

What is the SMILES notation for (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

The canonical SMILES for (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is C[C@H]1C[C@]2(CCN1Cc1ncoc1CC1CCCC1)CN(C)S(=O)(=O)N2c1cccc(F)c1.

What is the InChIKey of (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

The InChIKey is XIUIAXXHGAUWDE-MHECFPHRSA-N. The full InChI is InChI=1S/C24H33FN4O3S/c1-18-14-24(16-27(2)33(30,31)29(24)21-9-5-8-20(25)13-21)10-11-28(18)15-22-23(32-17-26-22)12-19-6-3-4-7-19/h5,8-9,13,17-19H,3-4,6-7,10-12,14-16H2,1-2H3/t18-,24+/m0/s1.

What are the key properties of (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?

(5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 476.62 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).