4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

C21H29N5O3S — CID 3253725

IUPAC4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCOc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1
InChIInChI=1S/C21H29N5O3S/c1-15(2)14-19-23-24-21(30-19)22-18(27)8-9-20(28)26-12-10-25(11-13-26)16-6-4-5-7-17(16)29-3/h4-7,15H,8-14H2,1-3H3,(H,22,24,27)
InChIKeyDEFKVMOLYTUGOM-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.81
Rot. Bonds8

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 3253725) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID3253725
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCOc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1
InChIInChI=1S/C21H29N5O3S/c1-15(2)14-19-23-24-21(30-19)22-18(27)8-9-20(28)26-12-10-25(11-13-26)16-6-4-5-7-17(16)29-3/h4-7,15H,8-14H2,1-3H3,(H,22,24,27)
InChIKeyDEFKVMOLYTUGOM-UHFFFAOYSA-N
XLogP2.81
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 6494528
Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
Pyrrolidine-1,2-dicarboxylic acid 2-[(5-ethyl-[1,3,4]thiadiazol-2-yl)-amide] 1-[(2-methoxy-phenyl)-amide]
CID 648805
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Pyrrolidine-1,2-dicarboxylic acid 2-[(5-isopropyl-[1,3,4]thiadiazol-2-yl)-amide] 1-[(2-methoxy-phenyl)-amide]
CID 652135
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
1-(2-methoxyphenyl)-3-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]urea
CID 660721
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(2-ethoxyphenyl)butanediamide
CID 1394537
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-methoxyphenyl)butanediamide
CID 1402367
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 1452080
2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2201162
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 3253725) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is DEFKVMOLYTUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15(2)14-19-23-24-21(30-19)22-18(27)8-9-20(28)26-12-10-25(11-13-26)16-6-4-5-7-17(16)29-3/h4-7,15H,8-14H2,1-3H3,(H,22,24,27).
What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 431.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 3253725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).