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

C29H37N5O3S — CID 3617623

IUPAC4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C29H37N5O3S/c1-22(2)21-26-31-32-29(38-26)30-25(35)13-14-27(36)34-17-15-33(16-18-34)19-20-37-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,28H,13-21H2,1-2H3,(H,30,32,35)
InChIKeyYCAYSTRHKSNKQU-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.41
Rot. Bonds12

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

4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 3617623) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID3617623
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C29H37N5O3S/c1-22(2)21-26-31-32-29(38-26)30-25(35)13-14-27(36)34-17-15-33(16-18-34)19-20-37-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,28H,13-21H2,1-2H3,(H,30,32,35)
InChIKeyYCAYSTRHKSNKQU-UHFFFAOYSA-N
XLogP4.41
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-[4-(2-p-tolyloxy-ethyl)-piperazin-1-yl]-butyramide
CID 4538458
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 663447
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-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-4-oxo-N-(5-propyl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 3778215
4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5115297
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)morpholine-4-carboxamide
CID 45820911
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)morpholine-4-carboxamide
CID 55695456
2-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
CID 86897140
2-[2-(4-Fluorophenyl)morpholin-4-YL]-N-(5-propyl-1,3,4-thiadiazol-2-YL)acetamide
CID 91829347
(2R)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)morpholine-4-carboxamide
CID 93953941
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)morpholine-4-carboxamide
CID 93953942

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 3617623) is 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1.
What is the InChIKey of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is YCAYSTRHKSNKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-22(2)21-26-31-32-29(38-26)30-25(35)13-14-27(36)34-17-15-33(16-18-34)19-20-37-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,28H,13-21H2,1-2H3,(H,30,32,35).
What are the key properties of 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 535.71 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 3617623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).