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

C26H32ClN5OS — CID 4561530

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CN(CCC(=O)N1CCN(c2ccccc2Cl)CC1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C26H32ClN5OS/c1-20(2)19-32(26-28-24(29-34-26)18-21-8-4-3-5-9-21)13-12-25(33)31-16-14-30(15-17-31)23-11-7-6-10-22(23)27/h3-11,20H,12-19H2,1-2H3
InChIKeyYRMPMGXIGZVUNY-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-(2-chlorophenyl)piperazin-1-yl]propan-1-one

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 4561530) 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-(2-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID4561530
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-(2-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CN(CCC(=O)N1CCN(c2ccccc2Cl)CC1)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C26H32ClN5OS/c1-20(2)19-32(26-28-24(29-34-26)18-21-8-4-3-5-9-21)13-12-25(33)31-16-14-30(15-17-31)23-11-7-6-10-22(23)27/h3-11,20H,12-19H2,1-2H3
InChIKeyYRMPMGXIGZVUNY-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-methylpropyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 5041950
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-[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-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 3351938
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3323400
1-(2,6-dimethylmorpholin-4-yl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propan-1-one
CID 42778333
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]-N-(1-phenylethyl)propanamide
CID 42778334
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
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4004629
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 70330287

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propan-1-one (CID 4561530) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-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-(2-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-(2-chlorophenyl)piperazin-1-yl]propan-1-one is CC(C)CN(CCC(=O)N1CCN(c2ccccc2Cl)CC1)c1nc(Cc2ccccc2)ns1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YRMPMGXIGZVUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5OS/c1-20(2)19-32(26-28-24(29-34-26)18-21-8-4-3-5-9-21)13-12-25(33)31-16-14-30(15-17-31)23-11-7-6-10-22(23)27/h3-11,20H,12-19H2,1-2H3.
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4561530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).