3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one

C26H32ClN5OS — CID 5041950

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CN(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C26H32ClN5OS/c1-20(2)19-32(26-28-24(29-34-26)17-21-7-4-3-5-8-21)12-11-25(33)31-15-13-30(14-16-31)23-10-6-9-22(27)18-23/h3-10,18,20H,11-17,19H2,1-2H3
InChIKeyZRFZHLOUMGSTAI-UHFFFAOYSA-N
MW498.10 g/mol
LogP4.98
Rot. Bonds9

About 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 5041950) has the molecular formula C26H32ClN5OS and a molecular weight of 498.10 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID5041950
Molecular FormulaC26H32ClN5OS
Molecular Weight498.10 g/mol
Exact Mass497.20
IUPAC Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CN(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C26H32ClN5OS/c1-20(2)19-32(26-28-24(29-34-26)17-21-7-4-3-5-8-21)12-11-25(33)31-15-13-30(14-16-31)23-10-6-9-22(27)18-23/h3-10,18,20H,11-17,19H2,1-2H3
InChIKeyZRFZHLOUMGSTAI-UHFFFAOYSA-N
XLogP4.98
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.10
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 3351938
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4561530
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
CID 3599715
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778335
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(furan-2-ylmethyl)amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 3365921
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)acetamide
CID 113115975
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 4091593
3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46124511
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115179
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (CID 5041950) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is CC(C)CN(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nc(Cc2ccccc2)ns1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZRFZHLOUMGSTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5OS/c1-20(2)19-32(26-28-24(29-34-26)17-21-7-4-3-5-8-21)12-11-25(33)31-15-13-30(14-16-31)23-10-6-9-22(27)18-23/h3-10,18,20H,11-17,19H2,1-2H3.
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 498.10 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 5041950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).