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

C20H26ClN5O3S — CID 4917507

IUPAC4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C20H26ClN5O3S/c1-2-3-18-23-24-20(30-18)22-17(27)8-9-19(28)26-12-10-25(11-13-26)14-29-16-6-4-15(21)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,22,24,27)
InChIKeyRSDCEMPWOAXIFD-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.04
Rot. Bonds9

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

4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 4917507) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID4917507
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C20H26ClN5O3S/c1-2-3-18-23-24-20(30-18)22-17(27)8-9-19(28)26-12-10-25(11-13-26)14-29-16-6-4-15(21)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,22,24,27)
InChIKeyRSDCEMPWOAXIFD-UHFFFAOYSA-N
XLogP3.04
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}-N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3887994
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 664693
4-(4-chlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1565142
4-(4-(5-chloro-2-methoxybenzyl)piperazin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3352612
4-(4-Chloro-phenoxy)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 1565143
4-(4-((4-chlorophenoxy)methyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1402582
4-[4-[(4-chlorophenoxy)methyl]piperazin-4-ium-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1622951
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2014177
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4694844
4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5177449
4-(4-chlorophenoxy)-N-(5-propyl(1,3,4-thiadiazol-2-yl))butanamide
CID 1637347
1-butyl-N-{5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 16479560

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 4917507) is 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is RSDCEMPWOAXIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-2-3-18-23-24-20(30-18)22-17(27)8-9-19(28)26-12-10-25(11-13-26)14-29-16-6-4-15(21)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,22,24,27).
What are the key properties of 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 451.98 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 4917507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).