N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide

C21H23FN4OS — CID 157052694

IUPACN-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(Cc1ccc(CN)c(F)c1)c1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C21H23FN4OS/c1-13-5-4-6-16(9-13)20-24-25-21(28-20)19(26(3)14(2)27)11-15-7-8-17(12-23)18(22)10-15/h4-10,19H,11-12,23H2,1-3H3
InChIKeyDSQAICUBEMDUTK-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide

N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide (PubChem CID 157052694) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide
PubChem CID157052694
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC NameN-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(Cc1ccc(CN)c(F)c1)c1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C21H23FN4OS/c1-13-5-4-6-16(9-13)20-24-25-21(28-20)19(26(3)14(2)27)11-15-7-8-17(12-23)18(22)10-15/h4-10,19H,11-12,23H2,1-3H3
InChIKeyDSQAICUBEMDUTK-UHFFFAOYSA-N
XLogP3.87
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide (CID 157052694) is N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide is CC(=O)N(C)C(Cc1ccc(CN)c(F)c1)c1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide?
The InChIKey is DSQAICUBEMDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-13-5-4-6-16(9-13)20-24-25-21(28-20)19(26(3)14(2)27)11-15-7-8-17(12-23)18(22)10-15/h4-10,19H,11-12,23H2,1-3H3.
What are the key properties of N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide?
N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide has a molecular weight of 398.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)-3-fluorophenyl]-1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 157052694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).