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

C25H30ClN5O2S — CID 3351938

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCOCCN(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C25H30ClN5O2S/c1-33-17-16-31(25-27-23(28-34-25)18-20-6-3-2-4-7-20)11-10-24(32)30-14-12-29(13-15-30)22-9-5-8-21(26)19-22/h2-9,19H,10-18H2,1H3
InChIKeyXCYZFLBEZSZAGM-UHFFFAOYSA-N
MW500.07 g/mol
LogP3.97
Rot. Bonds10

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

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 3351938) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID3351938
Molecular FormulaC25H30ClN5O2S
Molecular Weight500.07 g/mol
Exact Mass499.18
IUPAC Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCOCCN(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C25H30ClN5O2S/c1-33-17-16-31(25-27-23(28-34-25)18-20-6-3-2-4-7-20)11-10-24(32)30-14-12-29(13-15-30)22-9-5-8-21(26)19-22/h2-9,19H,10-18H2,1H3
InChIKeyXCYZFLBEZSZAGM-UHFFFAOYSA-N
XLogP3.97
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 5041950
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
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
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-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 4261716
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
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-hexylpropanamide
CID 4578691
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-propan-2-ylpropanamide
CID 3447254
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-N-cyclohexylpropanamide
CID 5158760
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
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 113159858
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)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-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (CID 3351938) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is COCCN(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-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XCYZFLBEZSZAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-33-17-16-31(25-27-23(28-34-25)18-20-6-3-2-4-7-20)11-10-24(32)30-14-12-29(13-15-30)22-9-5-8-21(26)19-22/h2-9,19H,10-18H2,1H3.
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 500.07 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3351938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).