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

C23H25Cl2FN4OS — CID 3561784

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCC(C)N(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C23H25Cl2FN4OS/c1-15(2)30(23-28-21(29-32-23)13-16-3-7-19(26)8-4-16)12-10-22(31)27-11-9-17-5-6-18(24)14-20(17)25/h3-8,14-15H,9-13H2,1-2H3,(H,27,31)
InChIKeyBHRFBCPCERDQBN-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.54
Rot. Bonds10

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

N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (PubChem CID 3561784) has the molecular formula C23H25Cl2FN4OS and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
PubChem CID3561784
Molecular FormulaC23H25Cl2FN4OS
Molecular Weight495.45 g/mol
Exact Mass494.11
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
SMILESCC(C)N(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C23H25Cl2FN4OS/c1-15(2)30(23-28-21(29-32-23)13-16-3-7-19(26)8-4-16)12-10-22(31)27-11-9-17-5-6-18(24)14-20(17)25/h3-8,14-15H,9-13H2,1-2H3,(H,27,31)
InChIKeyBHRFBCPCERDQBN-UHFFFAOYSA-N
XLogP5.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-propan-2-ylamino]propanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide (CID 3561784) is N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide is CC(C)N(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]-propan-2-ylamino]propanamide?
The InChIKey is BHRFBCPCERDQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN4OS/c1-15(2)30(23-28-21(29-32-23)13-16-3-7-19(26)8-4-16)12-10-22(31)27-11-9-17-5-6-18(24)14-20(17)25/h3-8,14-15H,9-13H2,1-2H3,(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]-propan-2-ylamino]propanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide has a molecular weight of 495.45 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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]-propan-2-ylamino]propanamide is sourced from PubChem (CID 3561784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).