4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C22H31N5O3S — CID 664676

IUPAC4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1
InChIInChI=1S/C22H31N5O3S/c1-16(2)21-24-25-22(31-21)23-19(28)8-9-20(29)27-12-10-26(11-13-27)14-15-30-18-6-4-17(3)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,23,25,28)
InChIKeyCHSGYPQNQFHYNY-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.91
Rot. Bonds9

About 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 664676) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID664676
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1
InChIInChI=1S/C22H31N5O3S/c1-16(2)21-24-25-22(31-21)23-19(28)8-9-20(29)27-12-10-26(11-13-27)14-15-30-18-6-4-17(3)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,23,25,28)
InChIKeyCHSGYPQNQFHYNY-UHFFFAOYSA-N
XLogP2.91
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 664676) is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is CHSGYPQNQFHYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-16(2)21-24-25-22(31-21)23-19(28)8-9-20(29)27-12-10-26(11-13-27)14-15-30-18-6-4-17(3)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,23,25,28).
What are the key properties of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 445.59 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).