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

C23H33N5O3S — CID 4538458

IUPAC4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1
InChIInChI=1S/C23H33N5O3S/c1-17(2)16-21-25-26-23(32-21)24-20(29)8-9-22(30)28-12-10-27(11-13-28)14-15-31-19-6-4-18(3)5-7-19/h4-7,17H,8-16H2,1-3H3,(H,24,26,29)
InChIKeyKFLFICIWAFVLSI-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.99
Rot. Bonds10

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

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 4538458) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID4538458
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1
InChIInChI=1S/C23H33N5O3S/c1-17(2)16-21-25-26-23(32-21)24-20(29)8-9-22(30)28-12-10-27(11-13-28)14-15-31-19-6-4-18(3)5-7-19/h4-7,17H,8-16H2,1-3H3,(H,24,26,29)
InChIKeyKFLFICIWAFVLSI-UHFFFAOYSA-N
XLogP2.99
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.99
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
4-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-N-(5-isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-butyramide
CID 3617623
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)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 663447
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 3833042
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 944993
N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1423406

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 4538458) is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is KFLFICIWAFVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-17(2)16-21-25-26-23(32-21)24-20(29)8-9-22(30)28-12-10-27(11-13-28)14-15-31-19-6-4-18(3)5-7-19/h4-7,17H,8-16H2,1-3H3,(H,24,26,29).
What are the key properties of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 459.62 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 4538458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).