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

C22H23F2N5OS — CID 5213105

IUPACN-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(F)c(F)c4)C(C)C3)n2)cc1
InChIInChI=1S/C22H23F2N5OS/c1-14-3-5-16(6-4-14)11-20-26-22(31-27-20)28-9-10-29(15(2)13-28)21(30)25-17-7-8-18(23)19(24)12-17/h3-8,12,15H,9-11,13H2,1-2H3,(H,25,30)
InChIKeyVYPDXUSNBBOFQU-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.46
Rot. Bonds4

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

N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (PubChem CID 5213105) has the molecular formula C22H23F2N5OS and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
PubChem CID5213105
Molecular FormulaC22H23F2N5OS
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC NameN-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(F)c(F)c4)C(C)C3)n2)cc1
InChIInChI=1S/C22H23F2N5OS/c1-14-3-5-16(6-4-14)11-20-26-22(31-27-20)28-9-10-29(15(2)13-28)21(30)25-17-7-8-18(23)19(24)12-17/h3-8,12,15H,9-11,13H2,1-2H3,(H,25,30)
InChIKeyVYPDXUSNBBOFQU-UHFFFAOYSA-N
XLogP4.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.46
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-(2-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4662018
(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
CID 7431420
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 4306570
N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 4030337
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
[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 N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (CID 5213105) is N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is Cc1ccc(Cc2nsc(N3CCN(C(=O)Nc4ccc(F)c(F)c4)C(C)C3)n2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The InChIKey is VYPDXUSNBBOFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5OS/c1-14-3-5-16(6-4-14)11-20-26-22(31-27-20)28-9-10-29(15(2)13-28)21(30)25-17-7-8-18(23)19(24)12-17/h3-8,12,15H,9-11,13H2,1-2H3,(H,25,30).
What are the key properties of N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 5213105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).