4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C21H28ClN5O3S — CID 3352612

IUPAC4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1
InChIInChI=1S/C21H28ClN5O3S/c1-3-4-19-24-25-21(31-19)23-18(28)7-8-20(29)27-11-9-26(10-12-27)14-15-13-16(22)5-6-17(15)30-2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,23,25,28)
InChIKeyKNVRKBYTXMNTKS-UHFFFAOYSA-N
MW466.01 g/mol
LogP3.22
Rot. Bonds9

About 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 3352612) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3352612
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1
InChIInChI=1S/C21H28ClN5O3S/c1-3-4-19-24-25-21(31-19)23-18(28)7-8-20(29)27-11-9-26(10-12-27)14-15-13-16(22)5-6-17(15)30-2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,23,25,28)
InChIKeyKNVRKBYTXMNTKS-UHFFFAOYSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 3352612) is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1.
What is the InChIKey of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is KNVRKBYTXMNTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-3-4-19-24-25-21(31-19)23-18(28)7-8-20(29)27-11-9-26(10-12-27)14-15-13-16(22)5-6-17(15)30-2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,23,25,28).
What are the key properties of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 466.01 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 3352612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).