4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide

C24H21FN4O2S2 — CID 59138518

IUPAC4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide
SMILESCC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C24H21FN4O2S2/c1-24(2,22(31)28-23-29-27-13-32-23)20(16-4-3-5-17(25)12-16)19-11-10-18(33-19)14-6-8-15(9-7-14)21(26)30/h3-13,20H,1-2H3,(H2,26,30)(H,28,29,31)/t20-/m0/s1
InChIKeyAMYOLYIWMUUGCE-FQEVSTJZSA-N
MW480.59 g/mol
LogP5.30
Rot. Bonds7

About 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide

4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide (PubChem CID 59138518) has the molecular formula C24H21FN4O2S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide
PubChem CID59138518
Molecular FormulaC24H21FN4O2S2
Molecular Weight480.59 g/mol
Exact Mass480.11
IUPAC Name4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide
SMILESCC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C24H21FN4O2S2/c1-24(2,22(31)28-23-29-27-13-32-23)20(16-4-3-5-17(25)12-16)19-11-10-18(33-19)14-6-8-15(9-7-14)21(26)30/h3-13,20H,1-2H3,(H2,26,30)(H,28,29,31)/t20-/m0/s1
InChIKeyAMYOLYIWMUUGCE-FQEVSTJZSA-N
XLogP5.30
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide?
The IUPAC name of 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide (CID 59138518) is 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide?
The canonical SMILES for 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide is CC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(N)=O)cc2)s1.
What is the InChIKey of 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide?
The InChIKey is AMYOLYIWMUUGCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21FN4O2S2/c1-24(2,22(31)28-23-29-27-13-32-23)20(16-4-3-5-17(25)12-16)19-11-10-18(33-19)14-6-8-15(9-7-14)21(26)30/h3-13,20H,1-2H3,(H2,26,30)(H,28,29,31)/t20-/m0/s1.
What are the key properties of 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide?
4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 59138518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).