N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide

C26H33FN4O3S — CID 51038255

IUPACN-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN(C)CCO)c(C)c2)s1
InChIInChI=1S/C26H33FN4O3S/c1-5-6-11-31(25(33)21-9-7-8-10-22(21)27)26-29-28-24(35-26)20-16-18(2)23(19(3)17-20)34-15-13-30(4)12-14-32/h7-10,16-17,32H,5-6,11-15H2,1-4H3
InChIKeyUWVDFHXZIBWASM-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.71
Rot. Bonds12

About N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 51038255) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID51038255
Molecular FormulaC26H33FN4O3S
Molecular Weight500.64 g/mol
Exact Mass500.23
IUPAC NameN-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN(C)CCO)c(C)c2)s1
InChIInChI=1S/C26H33FN4O3S/c1-5-6-11-31(25(33)21-9-7-8-10-22(21)27)26-29-28-24(35-26)20-16-18(2)23(19(3)17-20)34-15-13-30(4)12-14-32/h7-10,16-17,32H,5-6,11-15H2,1-4H3
InChIKeyUWVDFHXZIBWASM-UHFFFAOYSA-N
XLogP4.71
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 51038255) is N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN(C)CCO)c(C)c2)s1.
What is the InChIKey of N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UWVDFHXZIBWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-5-6-11-31(25(33)21-9-7-8-10-22(21)27)26-29-28-24(35-26)20-16-18(2)23(19(3)17-20)34-15-13-30(4)12-14-32/h7-10,16-17,32H,5-6,11-15H2,1-4H3.
What are the key properties of N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 500.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-N-[5-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 51038255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).