1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one

C21H29ClN4OS — CID 4311805

IUPAC1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C21H29ClN4OS/c1-3-5-6-17(4-2)20(27)25-11-13-26(14-12-25)21-23-19(24-28-21)15-16-7-9-18(22)10-8-16/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyPTHXEJABNDGIRW-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.65
Rot. Bonds8

About 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one

1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one (PubChem CID 4311805) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
PubChem CID4311805
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C21H29ClN4OS/c1-3-5-6-17(4-2)20(27)25-11-13-26(14-12-25)21-23-19(24-28-21)15-16-7-9-18(22)10-8-16/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyPTHXEJABNDGIRW-UHFFFAOYSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 5019050
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 11903421
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
5-(4-butylsulfonylpiperazin-1-yl)-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
CID 4987290
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3945231
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one (CID 4311805) is 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one?
The InChIKey is PTHXEJABNDGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-3-5-6-17(4-2)20(27)25-11-13-26(14-12-25)21-23-19(24-28-21)15-16-7-9-18(22)10-8-16/h7-10,17H,3-6,11-15H2,1-2H3.
What are the key properties of 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one?
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one has a molecular weight of 421.01 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 4311805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).