N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide

C22H30ClN5OS — CID 3398418

IUPACN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)C1CCCCC1
InChIInChI=1S/C22H30ClN5OS/c23-19-8-6-17(7-9-19)16-20-25-22(30-26-20)28-14-12-27(13-15-28)11-10-24-21(29)18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,24,29)
InChIKeyFHOZPOBDQZSOGS-UHFFFAOYSA-N
MW448.04 g/mol
LogP3.60
Rot. Bonds7

About N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 3398418) has the molecular formula C22H30ClN5OS and a molecular weight of 448.04 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID3398418
Molecular FormulaC22H30ClN5OS
Molecular Weight448.04 g/mol
Exact Mass447.19
IUPAC NameN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)C1CCCCC1
InChIInChI=1S/C22H30ClN5OS/c23-19-8-6-17(7-9-19)16-20-25-22(30-26-20)28-14-12-27(13-15-28)11-10-24-21(29)18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,24,29)
InChIKeyFHOZPOBDQZSOGS-UHFFFAOYSA-N
XLogP3.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclopentanecarboxamide
CID 3936527
2-chloro-N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 3341589
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3943604
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 5155000
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide
CID 4046372
1-(3-chloro-4-fluorophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3554982
1-(2-bromophenyl)-3-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 5158758
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3581897
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3945231
3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
CID 5005153
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 3970732

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide (CID 3398418) is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide is O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)C1CCCCC1.
What is the InChIKey of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is FHOZPOBDQZSOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5OS/c23-19-8-6-17(7-9-19)16-20-25-22(30-26-20)28-14-12-27(13-15-28)11-10-24-21(29)18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,24,29).
What are the key properties of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 448.04 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 3398418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).