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

C22H31N5O2S — CID 1392604

IUPAC4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)c(C)c1
InChIInChI=1S/C22H31N5O2S/c1-15(2)21-24-25-22(30-21)23-19(28)7-8-20(29)27-11-9-26(10-12-27)14-18-6-5-16(3)13-17(18)4/h5-6,13,15H,7-12,14H2,1-4H3,(H,23,25,28)
InChIKeyGGWRQYZWMHIKBS-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.34
Rot. Bonds7

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

4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 1392604) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID1392604
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)c(C)c1
InChIInChI=1S/C22H31N5O2S/c1-15(2)21-24-25-22(30-21)23-19(28)7-8-20(29)27-11-9-26(10-12-27)14-18-6-5-16(3)13-17(18)4/h5-6,13,15H,7-12,14H2,1-4H3,(H,23,25,28)
InChIKeyGGWRQYZWMHIKBS-UHFFFAOYSA-N
XLogP3.34
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dimethylphenyl)methyl]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-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 1392604) is 4-[4-[(2,4-dimethylphenyl)methyl]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-dimethylphenyl)methyl]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-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is Cc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)c(C)c1.
What is the InChIKey of 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is GGWRQYZWMHIKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-15(2)21-24-25-22(30-21)23-19(28)7-8-20(29)27-11-9-26(10-12-27)14-18-6-5-16(3)13-17(18)4/h5-6,13,15H,7-12,14H2,1-4H3,(H,23,25,28).
What are the key properties of 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 429.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 1392604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).