(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide

C23H27N5OS — CID 7431420

IUPAC(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(Cc4ccccc4)ns3)C[C@H]2C)cc1C
InChIInChI=1S/C23H27N5OS/c1-16-9-10-20(13-17(16)2)24-22(29)28-12-11-27(15-18(28)3)23-25-21(26-30-23)14-19-7-5-4-6-8-19/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,24,29)/t18-/m1/s1
InChIKeySUGRGEAOLBKPJO-GOSISDBHSA-N
MW421.57 g/mol
LogP4.49
Rot. Bonds4

About (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide

(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 7431420) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID7431420
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(Cc4ccccc4)ns3)C[C@H]2C)cc1C
InChIInChI=1S/C23H27N5OS/c1-16-9-10-20(13-17(16)2)24-22(29)28-12-11-27(15-18(28)3)23-25-21(26-30-23)14-19-7-5-4-6-8-19/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,24,29)/t18-/m1/s1
InChIKeySUGRGEAOLBKPJO-GOSISDBHSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 5030971
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 5213105
N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3268069
N-(2-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4662018
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480
(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 7327580
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
CID 3550657
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 7301636
[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 3476062

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide (CID 7431420) is (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc(Cc4ccccc4)ns3)C[C@H]2C)cc1C.
What is the InChIKey of (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is SUGRGEAOLBKPJO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-16-9-10-20(13-17(16)2)24-22(29)28-12-11-27(15-18(28)3)23-25-21(26-30-23)14-19-7-5-4-6-8-19/h4-10,13,18H,11-12,14-15H2,1-3H3,(H,24,29)/t18-/m1/s1.
What are the key properties of (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide?
(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 7431420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).