3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide

C24H27FN4O5S — CID 42736551

IUPAC3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2cc(OC)c(OC)c(OC)c2)s1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H27FN4O5S/c1-5-10-29(23(31)15-7-6-8-17(25)12-15)11-9-20(30)26-24-28-27-22(35-24)16-13-18(32-2)21(34-4)19(14-16)33-3/h6-8,12-14H,5,9-11H2,1-4H3,(H,26,28,30)
InChIKeyKYWMPINZCPLYBS-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.25
Rot. Bonds11

About 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide

3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide (PubChem CID 42736551) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide
PubChem CID42736551
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Name3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2cc(OC)c(OC)c(OC)c2)s1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H27FN4O5S/c1-5-10-29(23(31)15-7-6-8-17(25)12-15)11-9-20(30)26-24-28-27-22(35-24)16-13-18(32-2)21(34-4)19(14-16)33-3/h6-8,12-14H,5,9-11H2,1-4H3,(H,26,28,30)
InChIKeyKYWMPINZCPLYBS-UHFFFAOYSA-N
XLogP4.25
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
CID 42736418
2-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
2-fluoro-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4001006
3-[(3-ethylphenyl)carbamoyl-propylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736670
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4317795
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 4044504
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)benzamide
CID 42737291
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3950077
N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 82176944

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide?
The IUPAC name of 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide (CID 42736551) is 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide.
What is the SMILES notation for 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide?
The canonical SMILES for 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide is CCCN(CCC(=O)Nc1nnc(-c2cc(OC)c(OC)c(OC)c2)s1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide?
The InChIKey is KYWMPINZCPLYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-5-10-29(23(31)15-7-6-8-17(25)12-15)11-9-20(30)26-24-28-27-22(35-24)16-13-18(32-2)21(34-4)19(14-16)33-3/h6-8,12-14H,5,9-11H2,1-4H3,(H,26,28,30).
What are the key properties of 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide?
3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide has a molecular weight of 502.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-oxo-3-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]propyl]-N-propylbenzamide is sourced from PubChem (CID 42736551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).