3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one

C23H35N5OS — CID 7271691

IUPAC3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(CC)CC1)c1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C23H35N5OS/c1-4-6-12-28(13-11-22(29)27-16-14-26(5-2)15-17-27)23-24-21(25-30-23)18-20-9-7-19(3)8-10-20/h7-10H,4-6,11-18H2,1-3H3
InChIKeyLCXDKJCSJYGMGQ-UHFFFAOYSA-N
MW429.63 g/mol
LogP3.60
Rot. Bonds10

About 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 7271691) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID7271691
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCCCN(CCC(=O)N1CCN(CC)CC1)c1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C23H35N5OS/c1-4-6-12-28(13-11-22(29)27-16-14-26(5-2)15-17-27)23-24-21(25-30-23)18-20-9-7-19(3)8-10-20/h7-10H,4-6,11-18H2,1-3H3
InChIKeyLCXDKJCSJYGMGQ-UHFFFAOYSA-N
XLogP3.60
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 46124527
1-[3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoyl]piperidine-4-carboxamide
CID 42776933
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 42778367
2-[benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-benzylpiperazin-1-yl)ethanone
CID 5035202
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-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 7144674
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
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
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
CID 3936526
N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 7237923
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylpropanamide
CID 3995132

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 7271691) is 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCCCN(CCC(=O)N1CCN(CC)CC1)c1nc(Cc2ccc(C)cc2)ns1.
What is the InChIKey of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is LCXDKJCSJYGMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-4-6-12-28(13-11-22(29)27-16-14-26(5-2)15-17-27)23-24-21(25-30-23)18-20-9-7-19(3)8-10-20/h7-10H,4-6,11-18H2,1-3H3.
What are the key properties of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 429.63 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7271691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).