N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide

C23H27N5OS — CID 3566550

IUPACN-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4c(C)cccc4C)CC3)n2)cc1
InChIInChI=1S/C23H27N5OS/c1-16-7-9-19(10-8-16)15-20-24-23(30-26-20)28-13-11-27(12-14-28)22(29)25-21-17(2)5-4-6-18(21)3/h4-10H,11-15H2,1-3H3,(H,25,29)
InChIKeyBMFCSABZDJAZHD-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.41
Rot. Bonds4

About N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide

N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (PubChem CID 3566550) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
PubChem CID3566550
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4c(C)cccc4C)CC3)n2)cc1
InChIInChI=1S/C23H27N5OS/c1-16-7-9-19(10-8-16)15-20-24-23(30-26-20)28-13-11-27(12-14-28)22(29)25-21-17(2)5-4-6-18(21)3/h4-10H,11-15H2,1-3H3,(H,25,29)
InChIKeyBMFCSABZDJAZHD-UHFFFAOYSA-N
XLogP4.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4692021
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3965075
[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 3951512
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (CID 3566550) is N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is Cc1ccc(Cc2nsc(N3CCN(C(=O)Nc4c(C)cccc4C)CC3)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The InChIKey is BMFCSABZDJAZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-16-7-9-19(10-8-16)15-20-24-23(30-26-20)28-13-11-27(12-14-28)22(29)25-21-17(2)5-4-6-18(21)3/h4-10H,11-15H2,1-3H3,(H,25,29).
What are the key properties of N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 3566550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).