4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide

C21H23N5O2S — CID 3979772

IUPAC4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C21H23N5O2S/c1-28-18-10-6-5-9-17(18)22-20(27)25-11-13-26(14-12-25)21-23-19(24-29-21)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,22,27)
InChIKeyBYMHCXZYFCTXLD-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.49
Rot. Bonds5

About 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 3979772) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID3979772
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C21H23N5O2S/c1-28-18-10-6-5-9-17(18)22-20(27)25-11-13-26(14-12-25)21-23-19(24-29-21)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,22,27)
InChIKeyBYMHCXZYFCTXLD-UHFFFAOYSA-N
XLogP3.49
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4692021
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2,4-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3873509
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4541596
N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3606402
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 5131172
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 3979772) is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is BYMHCXZYFCTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-18-10-6-5-9-17(18)22-20(27)25-11-13-26(14-12-25)21-23-19(24-29-21)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,22,27).
What are the key properties of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3979772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).