N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide

C22H24BrN5O2S — CID 3268069

IUPACN-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(Br)cc4)C(C)C3)n2)c1
InChIInChI=1S/C22H24BrN5O2S/c1-15-14-27(10-11-28(15)21(29)24-18-8-6-17(23)7-9-18)22-25-20(26-31-22)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,29)
InChIKeyOJVRNBTUSXOLHX-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.64
Rot. Bonds5

About N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide

N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 3268069) has the molecular formula C22H24BrN5O2S and a molecular weight of 502.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
PubChem CID3268069
Molecular FormulaC22H24BrN5O2S
Molecular Weight502.44 g/mol
Exact Mass501.08
IUPAC NameN-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1cccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(Br)cc4)C(C)C3)n2)c1
InChIInChI=1S/C22H24BrN5O2S/c1-15-14-27(10-11-28(15)21(29)24-18-8-6-17(23)7-9-18)22-25-20(26-31-22)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,29)
InChIKeyOJVRNBTUSXOLHX-UHFFFAOYSA-N
XLogP4.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 3938997
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 5015593
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020
1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3983990
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
(3,4-dichlorophenyl)-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42665116
(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
CID 7431420
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 5030971
N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 5213105
1-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 3881774

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide (CID 3268069) is N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide is COc1cccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(Br)cc4)C(C)C3)n2)c1.
What is the InChIKey of N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is OJVRNBTUSXOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2S/c1-15-14-27(10-11-28(15)21(29)24-18-8-6-17(23)7-9-18)22-25-20(26-31-22)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,29).
What are the key properties of N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 502.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 3268069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).