N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide

C21H28ClN5O3S — CID 4266242

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCC(C)(C)c1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C21H28ClN5O3S/c1-21(2,3)19-24-25-20(31-19)23-17(28)8-9-18(29)27-12-10-26(11-13-27)14-30-16-6-4-15(22)5-7-16/h4-7H,8-14H2,1-3H3,(H,23,25,28)
InChIKeyCIHKDORKTVDFHY-UHFFFAOYSA-N
MW466.01 g/mol
LogP3.39
Rot. Bonds7

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 4266242) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID4266242
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide
SMILESCC(C)(C)c1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C21H28ClN5O3S/c1-21(2,3)19-24-25-20(31-19)23-17(28)8-9-18(29)27-12-10-26(11-13-27)14-30-16-6-4-15(22)5-7-16/h4-7H,8-14H2,1-3H3,(H,23,25,28)
InChIKeyCIHKDORKTVDFHY-UHFFFAOYSA-N
XLogP3.39
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide (CID 4266242) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide is CC(C)(C)c1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is CIHKDORKTVDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-21(2,3)19-24-25-20(31-19)23-17(28)8-9-18(29)27-12-10-26(11-13-27)14-30-16-6-4-15(22)5-7-16/h4-7H,8-14H2,1-3H3,(H,23,25,28).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 466.01 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 4266242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).