N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide

C25H32FN3O5S — CID 166721820

IUPACN-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](CCCCCC1(c2ccon2)OCCO1)c1ncc(-c2ccccc2F)o1
InChIInChI=1S/C25H32FN3O5S/c1-24(2,3)35(30)29-20(23-27-17-21(34-23)18-9-6-7-10-19(18)26)11-5-4-8-13-25(31-15-16-32-25)22-12-14-33-28-22/h6-7,9-10,12,14,17,20,29H,4-5,8,11,13,15-16H2,1-3H3/t20-,35?/m0/s1
InChIKeyODQRWTYVCIMKAE-RVOXPHBASA-N
MW505.61 g/mol
LogP5.41
Rot. Bonds11

About N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide (PubChem CID 166721820) has the molecular formula C25H32FN3O5S and a molecular weight of 505.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
PubChem CID166721820
Molecular FormulaC25H32FN3O5S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC NameN-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](CCCCCC1(c2ccon2)OCCO1)c1ncc(-c2ccccc2F)o1
InChIInChI=1S/C25H32FN3O5S/c1-24(2,3)35(30)29-20(23-27-17-21(34-23)18-9-6-7-10-19(18)26)11-5-4-8-13-25(31-15-16-32-25)22-12-14-33-28-22/h6-7,9-10,12,14,17,20,29H,4-5,8,11,13,15-16H2,1-3H3/t20-,35?/m0/s1
InChIKeyODQRWTYVCIMKAE-RVOXPHBASA-N
XLogP5.41
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide (CID 166721820) is N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](CCCCCC1(c2ccon2)OCCO1)c1ncc(-c2ccccc2F)o1.
What is the InChIKey of N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ODQRWTYVCIMKAE-RVOXPHBASA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-24(2,3)35(30)29-20(23-27-17-21(34-23)18-9-6-7-10-19(18)26)11-5-4-8-13-25(31-15-16-32-25)22-12-14-33-28-22/h6-7,9-10,12,14,17,20,29H,4-5,8,11,13,15-16H2,1-3H3/t20-,35?/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 505.61 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166721820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).