2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

C25H28ClN5OS — CID 3287806

IUPAC2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(CC=Cc2ccccc2)CC1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C25H28ClN5OS/c1-29(25-27-23(28-33-25)18-21-9-11-22(26)12-10-21)19-24(32)31-16-14-30(15-17-31)13-5-8-20-6-3-2-4-7-20/h2-12H,13-19H2,1H3
InChIKeyKMGZVSBLKROFAH-UHFFFAOYSA-N
MW482.05 g/mol
LogP4.08
Rot. Bonds8

About 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (PubChem CID 3287806) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
PubChem CID3287806
Molecular FormulaC25H28ClN5OS
Molecular Weight482.05 g/mol
Exact Mass481.17
IUPAC Name2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(CC=Cc2ccccc2)CC1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C25H28ClN5OS/c1-29(25-27-23(28-33-25)18-21-9-11-22(26)12-10-21)19-24(32)31-16-14-30(15-17-31)13-5-8-20-6-3-2-4-7-20/h2-12H,13-19H2,1H3
InChIKeyKMGZVSBLKROFAH-UHFFFAOYSA-N
XLogP4.08
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4300555
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 42776860
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
CID 5035202
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 90605675
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 3520837
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 99150501
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (CID 3287806) is 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(CC=Cc2ccccc2)CC1)c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The InChIKey is KMGZVSBLKROFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-29(25-27-23(28-33-25)18-21-9-11-22(26)12-10-21)19-24(32)31-16-14-30(15-17-31)13-5-8-20-6-3-2-4-7-20/h2-12H,13-19H2,1H3.
What are the key properties of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone has a molecular weight of 482.05 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3287806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).