2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone

C30H33N5OS — CID 5035202

IUPAC2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCc1ccc(Cc2nsc(N(CC(=O)N3CCN(Cc4ccccc4)CC3)Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H33N5OS/c1-24-12-14-25(15-13-24)20-28-31-30(37-32-28)35(22-27-10-6-3-7-11-27)23-29(36)34-18-16-33(17-19-34)21-26-8-4-2-5-9-26/h2-15H,16-23H2,1H3
InChIKeySBYJXCHTUFHYGT-UHFFFAOYSA-N
MW511.70 g/mol
LogP4.79
Rot. Bonds9

About 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone

2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 5035202) has the molecular formula C30H33N5OS and a molecular weight of 511.70 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID5035202
Molecular FormulaC30H33N5OS
Molecular Weight511.70 g/mol
Exact Mass511.24
IUPAC Name2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCc1ccc(Cc2nsc(N(CC(=O)N3CCN(Cc4ccccc4)CC3)Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H33N5OS/c1-24-12-14-25(15-13-24)20-28-31-30(37-32-28)35(22-27-10-6-3-7-11-27)23-29(36)34-18-16-33(17-19-34)21-26-8-4-2-5-9-26/h2-15H,16-23H2,1H3
InChIKeySBYJXCHTUFHYGT-UHFFFAOYSA-N
XLogP4.79
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 3692831
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-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7271691
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutyl)acetamide
CID 3544274
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4651685
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 3287806
1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3978747
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
(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3922737

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone (CID 5035202) is 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone is Cc1ccc(Cc2nsc(N(CC(=O)N3CCN(Cc4ccccc4)CC3)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is SBYJXCHTUFHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5OS/c1-24-12-14-25(15-13-24)20-28-31-30(37-32-28)35(22-27-10-6-3-7-11-27)23-29(36)34-18-16-33(17-19-34)21-26-8-4-2-5-9-26/h2-15H,16-23H2,1H3.
What are the key properties of 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone?
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 511.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5035202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).