3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide

C24H20F3N5O2S2 — CID 177255582

IUPAC3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSCC1(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(-c2cncs2)c1
InChIInChI=1S/C24H20F3N5O2S2/c25-18-9-15(21-30-31-22(34-21)20(26)27)4-5-16(18)10-24(12-35-7-6-32(24)23(28)33)17-3-1-2-14(8-17)19-11-29-13-36-19/h1-5,8-9,11,13,20H,6-7,10,12H2,(H2,28,33)
InChIKeyWCZYMPZITAOBBW-UHFFFAOYSA-N
MW531.59 g/mol
LogP5.50
Rot. Bonds6

About 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide

3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide (PubChem CID 177255582) has the molecular formula C24H20F3N5O2S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide
PubChem CID177255582
Molecular FormulaC24H20F3N5O2S2
Molecular Weight531.59 g/mol
Exact Mass531.10
IUPAC Name3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide
SMILESNC(=O)N1CCSCC1(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(-c2cncs2)c1
InChIInChI=1S/C24H20F3N5O2S2/c25-18-9-15(21-30-31-22(34-21)20(26)27)4-5-16(18)10-24(12-35-7-6-32(24)23(28)33)17-3-1-2-14(8-17)19-11-29-13-36-19/h1-5,8-9,11,13,20H,6-7,10,12H2,(H2,28,33)
InChIKeyWCZYMPZITAOBBW-UHFFFAOYSA-N
XLogP5.50
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide 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 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide (CID 177255582) is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide is NC(=O)N1CCSCC1(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(-c2cncs2)c1.
What is the InChIKey of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide?
The InChIKey is WCZYMPZITAOBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2S2/c25-18-9-15(21-30-31-22(34-21)20(26)27)4-5-16(18)10-24(12-35-7-6-32(24)23(28)33)17-3-1-2-14(8-17)19-11-29-13-36-19/h1-5,8-9,11,13,20H,6-7,10,12H2,(H2,28,33).
What are the key properties of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide?
3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[3-(1,3-thiazol-5-yl)phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 177255582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).