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

C21H21F2N5OS — CID 5030971

IUPAC4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N5OS/c1-14-13-27(21-25-19(26-30-21)11-15-5-3-2-4-6-15)9-10-28(14)20(29)24-16-7-8-17(22)18(23)12-16/h2-8,12,14H,9-11,13H2,1H3,(H,24,29)
InChIKeyFCWFDPIPIYKRIB-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.15
Rot. Bonds4

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

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 5030971) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID5030971
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N5OS/c1-14-13-27(21-25-19(26-30-21)11-15-5-3-2-4-6-15)9-10-28(14)20(29)24-16-7-8-17(22)18(23)12-16/h2-8,12,14H,9-11,13H2,1H3,(H,24,29)
InChIKeyFCWFDPIPIYKRIB-UHFFFAOYSA-N
XLogP4.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 5213105
(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
CID 7431420
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
N-(2-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4662018
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480
N-(4-bromophenyl)-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3268069
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
(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
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 4030337
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
CID 3550657

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (CID 5030971) is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is CC1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is FCWFDPIPIYKRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-14-13-27(21-25-19(26-30-21)11-15-5-3-2-4-6-15)9-10-28(14)20(29)24-16-7-8-17(22)18(23)12-16/h2-8,12,14H,9-11,13H2,1H3,(H,24,29).
What are the key properties of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 5030971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).