3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C28H28FN3O2S — CID 59232914

IUPAC3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)Oc1ccc(-c2ccc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)cc2)cc1F
InChIInChI=1S/C28H28FN3O2S/c1-18(2)34-24-15-14-22(16-23(24)29)19-10-12-21(13-11-19)25(20-8-6-5-7-9-20)28(3,4)26(33)31-27-32-30-17-35-27/h5-18,25H,1-4H3,(H,31,32,33)
InChIKeyKZGRVGYMJPJNCW-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.93
Rot. Bonds8

About 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59232914) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59232914
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)Oc1ccc(-c2ccc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)cc2)cc1F
InChIInChI=1S/C28H28FN3O2S/c1-18(2)34-24-15-14-22(16-23(24)29)19-10-12-21(13-11-19)25(20-8-6-5-7-9-20)28(3,4)26(33)31-27-32-30-17-35-27/h5-18,25H,1-4H3,(H,31,32,33)
InChIKeyKZGRVGYMJPJNCW-UHFFFAOYSA-N
XLogP6.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24954791
3-[8-(4-fluorophenyl)quinolin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 73346219
2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 152752445
2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid
CID 59138521
3-(4-fluorophenyl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 59232619
CID 89275031
CID 89275031
4-[5-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
CID 66789610
2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 162188567
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
N-ethyl-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 59138692
(2S)-2-phenoxy-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 936294
3-[6-(4-methoxyphenyl)-3-pyridinyl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 59138553

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59232914) is 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)Oc1ccc(-c2ccc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)cc2)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KZGRVGYMJPJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-18(2)34-24-15-14-22(16-23(24)29)19-10-12-21(13-11-19)25(20-8-6-5-7-9-20)28(3,4)26(33)31-27-32-30-17-35-27/h5-18,25H,1-4H3,(H,31,32,33).
What are the key properties of 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 489.62 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59232914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).