4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole

C23H31FN4OS — CID 123311337

IUPAC4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole
SMILESC[C@H]1C[C@]2(CCN1Cc1ocnc1CC1CCC1)CN(C)SN2c1cccc(F)c1
InChIInChI=1S/C23H31FN4OS/c1-17-13-23(15-26(2)30-28(23)20-8-4-7-19(24)12-20)9-10-27(17)14-22-21(25-16-29-22)11-18-5-3-6-18/h4,7-8,12,16-18H,3,5-6,9-11,13-15H2,1-2H3/t17-,23+/m0/s1
InChIKeyRCGJZYIKNXRGSC-GAJHUEQPSA-N
MW430.59 g/mol
LogP4.89
Rot. Bonds5

About 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole

4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole (PubChem CID 123311337) has the molecular formula C23H31FN4OS and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole
PubChem CID123311337
Molecular FormulaC23H31FN4OS
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole
SMILESC[C@H]1C[C@]2(CCN1Cc1ocnc1CC1CCC1)CN(C)SN2c1cccc(F)c1
InChIInChI=1S/C23H31FN4OS/c1-17-13-23(15-26(2)30-28(23)20-8-4-7-19(24)12-20)9-10-27(17)14-22-21(25-16-29-22)11-18-5-3-6-18/h4,7-8,12,16-18H,3,5-6,9-11,13-15H2,1-2H3/t17-,23+/m0/s1
InChIKeyRCGJZYIKNXRGSC-GAJHUEQPSA-N
XLogP4.89
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole?
The IUPAC name of 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole (CID 123311337) is 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole is C[C@H]1C[C@]2(CCN1Cc1ocnc1CC1CCC1)CN(C)SN2c1cccc(F)c1.
What is the InChIKey of 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole?
The InChIKey is RCGJZYIKNXRGSC-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H31FN4OS/c1-17-13-23(15-26(2)30-28(23)20-8-4-7-19(24)12-20)9-10-27(17)14-22-21(25-16-29-22)11-18-5-3-6-18/h4,7-8,12,16-18H,3,5-6,9-11,13-15H2,1-2H3/t17-,23+/m0/s1.
What are the key properties of 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole?
4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole has a molecular weight of 430.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 123311337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).