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

C21H29N5O4S — CID 3485698

IUPAC4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C21H29N5O4S/c1-3-4-19-23-24-21(31-19)22-18(27)9-10-20(28)26-13-11-25(12-14-26)15-30-17-7-5-16(29-2)6-8-17/h5-8H,3-4,9-15H2,1-2H3,(H,22,24,27)
InChIKeyWBKDFQIBFMTGQO-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.40
Rot. Bonds10

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

4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 3485698) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID3485698
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C21H29N5O4S/c1-3-4-19-23-24-21(31-19)22-18(27)9-10-20(28)26-13-11-25(12-14-26)15-30-17-7-5-16(29-2)6-8-17/h5-8H,3-4,9-15H2,1-2H3,(H,22,24,27)
InChIKeyWBKDFQIBFMTGQO-UHFFFAOYSA-N
XLogP2.40
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 663757
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-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 663447
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl)-4-oxobutanamide
CID 664463
4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 3807314
4-{4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664672
4-{4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664676
4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4616513
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 4871776
N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-4-oxobutanamide
CID 4872315
4-(4-((4-chlorophenoxy)methyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1402582

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 3485698) is 4-[4-[(4-methoxyphenoxy)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-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(OC)cc3)CC2)s1.
What is the InChIKey of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is WBKDFQIBFMTGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-4-19-23-24-21(31-19)22-18(27)9-10-20(28)26-13-11-25(12-14-26)15-30-17-7-5-16(29-2)6-8-17/h5-8H,3-4,9-15H2,1-2H3,(H,22,24,27).
What are the key properties of 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 447.56 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyphenoxy)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 3485698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).