N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide

C20H26FN5O3S — CID 664463

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1
InChIInChI=1S/C20H26FN5O3S/c1-3-18-23-24-20(30-18)22-17(27)6-7-19(28)26-10-8-25(9-11-26)13-14-12-15(21)4-5-16(14)29-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,24,27)
InChIKeyPDVOCPXNWSUCAF-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.31
Rot. Bonds8

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 664463) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID664463
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1
InChIInChI=1S/C20H26FN5O3S/c1-3-18-23-24-20(30-18)22-17(27)6-7-19(28)26-10-8-25(9-11-26)13-14-12-15(21)4-5-16(14)29-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,24,27)
InChIKeyPDVOCPXNWSUCAF-UHFFFAOYSA-N
XLogP2.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide (CID 664463) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is PDVOCPXNWSUCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-3-18-23-24-20(30-18)22-17(27)6-7-19(28)26-10-8-25(9-11-26)13-14-12-15(21)4-5-16(14)29-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,24,27).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 435.53 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 664463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).