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

C21H29N5O3S — CID 663447

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIInChI=1S/C21H29N5O3S/c1-3-19-23-24-21(30-19)22-18(27)8-9-20(28)26-12-10-25(11-13-26)14-15-29-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3,(H,22,24,27)
InChIKeyLNGWVZBNOGLPNY-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.35
Rot. Bonds9

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 663447) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID663447
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIInChI=1S/C21H29N5O3S/c1-3-19-23-24-21(30-19)22-18(27)8-9-20(28)26-12-10-25(11-13-26)14-15-29-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3,(H,22,24,27)
InChIKeyLNGWVZBNOGLPNY-UHFFFAOYSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 663757
4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664549
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-[4-(2-p-tolyloxy-ethyl)-piperazin-1-yl]-butyramide
CID 4538458
4-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-N-(5-isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-butyramide
CID 3617623
N-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665
4-(4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1384245
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 3915892
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 938952
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 3833042

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide (CID 663447) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is LNGWVZBNOGLPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-3-19-23-24-21(30-19)22-18(27)8-9-20(28)26-12-10-25(11-13-26)14-15-29-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3,(H,22,24,27).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 431.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).