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

C23H27N5O3S — CID 4692021

IUPACN-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)c(OC)c1
InChIInChI=1S/C23H27N5O3S/c1-16-4-6-17(7-5-16)14-21-25-23(32-26-21)28-12-10-27(11-13-28)22(29)24-19-9-8-18(30-2)15-20(19)31-3/h4-9,15H,10-14H2,1-3H3,(H,24,29)
InChIKeyANGBSESUYFCDMI-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.81
Rot. Bonds6

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

N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (PubChem CID 4692021) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
PubChem CID4692021
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)c(OC)c1
InChIInChI=1S/C23H27N5O3S/c1-16-4-6-17(7-5-16)14-21-25-23(32-26-21)28-12-10-27(11-13-28)22(29)24-19-9-8-18(30-2)15-20(19)31-3/h4-9,15H,10-14H2,1-3H3,(H,24,29)
InChIKeyANGBSESUYFCDMI-UHFFFAOYSA-N
XLogP3.81
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3873509
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 3970732
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
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-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112429

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (CID 4692021) is N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The InChIKey is ANGBSESUYFCDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-4-6-17(7-5-16)14-21-25-23(32-26-21)28-12-10-27(11-13-28)22(29)24-19-9-8-18(30-2)15-20(19)31-3/h4-9,15H,10-14H2,1-3H3,(H,24,29).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 4692021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).