4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

C18H24ClN5OS — CID 133495092

IUPAC4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(C(C)(C)C)ns3)CC2)cc1Cl
InChIInChI=1S/C18H24ClN5OS/c1-12-5-6-13(11-14(12)19)20-16(25)23-7-9-24(10-8-23)17-21-15(22-26-17)18(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,20,25)
InChIKeyCHVMRCXVODTMSP-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.15
Rot. Bonds2

About 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 133495092) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID133495092
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(C(C)(C)C)ns3)CC2)cc1Cl
InChIInChI=1S/C18H24ClN5OS/c1-12-5-6-13(11-14(12)19)20-16(25)23-7-9-24(10-8-23)17-21-15(22-26-17)18(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,20,25)
InChIKeyCHVMRCXVODTMSP-UHFFFAOYSA-N
XLogP4.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3927519
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
N-(3-chloro-4-methylphenyl)-4-[6-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122333978
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
4-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 113113297

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 133495092) is 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc(C(C)(C)C)ns3)CC2)cc1Cl.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is CHVMRCXVODTMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-12-5-6-13(11-14(12)19)20-16(25)23-7-9-24(10-8-23)17-21-15(22-26-17)18(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,20,25).
What are the key properties of 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 393.94 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 133495092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).