3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H20FN3O3S2 — CID 26694133

IUPAC3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1cc(CCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc(OC)c1
InChIInChI=1S/C20H20FN3O3S2/c1-26-16-9-14(10-17(11-16)27-2)5-8-18(25)22-19-23-24-20(29-19)28-12-13-3-6-15(21)7-4-13/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,22,23,25)
InChIKeyNDKJFCOVOYYSQA-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.56
Rot. Bonds9

About 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 26694133) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID26694133
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1cc(CCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc(OC)c1
InChIInChI=1S/C20H20FN3O3S2/c1-26-16-9-14(10-17(11-16)27-2)5-8-18(25)22-19-23-24-20(29-19)28-12-13-3-6-15(21)7-4-13/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,22,23,25)
InChIKeyNDKJFCOVOYYSQA-UHFFFAOYSA-N
XLogP4.56
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445
3-(4-acetyl-5-methylfuran-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 24505878
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
3-imino-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 143085868
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 17321843

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 26694133) is 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is COc1cc(CCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NDKJFCOVOYYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-26-16-9-14(10-17(11-16)27-2)5-8-18(25)22-19-23-24-20(29-19)28-12-13-3-6-15(21)7-4-13/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,22,23,25).
What are the key properties of 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 433.53 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 26694133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).