N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide

C23H25Cl2FN4O2S — CID 42775902

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
SMILESCOCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C23H25Cl2FN4O2S/c1-32-13-12-30(23-28-21(29-33-23)14-16-2-6-19(26)7-3-16)11-9-22(31)27-10-8-17-4-5-18(24)15-20(17)25/h2-7,15H,8-14H2,1H3,(H,27,31)
InChIKeyNCUNOPQPWXOEQS-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.78
Rot. Bonds12

About N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide

N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide (PubChem CID 42775902) has the molecular formula C23H25Cl2FN4O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
PubChem CID42775902
Molecular FormulaC23H25Cl2FN4O2S
Molecular Weight511.45 g/mol
Exact Mass510.11
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
SMILESCOCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C23H25Cl2FN4O2S/c1-32-13-12-30(23-28-21(29-33-23)14-16-2-6-19(26)7-3-16)11-9-22(31)27-10-8-17-4-5-18(24)15-20(17)25/h2-7,15H,8-14H2,1H3,(H,27,31)
InChIKeyNCUNOPQPWXOEQS-UHFFFAOYSA-N
XLogP4.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,3-diphenylpropyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide
CID 3428063
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3693421
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 3947463
N-[3-(2-amino-2-oxoethyl)-1,2,4-thiadiazol-5-yl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
CID 138608782
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-(2-phenylethyl)propanamide
CID 3269450
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methoxyethyl)propanamide
CID 3307792
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]-N-propan-2-ylpropanamide
CID 3355103
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(3-morpholin-4-ylpropyl)propanamide
CID 3406710
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 3419701
N-[(4-fluorophenyl)methyl]-3-[2-methoxyethyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 3498750
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-methoxyethyl)propanamide
CID 3500678
N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3561784

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide (CID 42775902) is N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide is COCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
The InChIKey is NCUNOPQPWXOEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O2S/c1-32-13-12-30(23-28-21(29-33-23)14-16-2-6-19(26)7-3-16)11-9-22(31)27-10-8-17-4-5-18(24)15-20(17)25/h2-7,15H,8-14H2,1H3,(H,27,31).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide has a molecular weight of 511.45 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propanamide is sourced from PubChem (CID 42775902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).