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

C22H24FN5OS — CID 3890552

IUPACN-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4cccc(F)c4)C(C)C3)n2)cc1
InChIInChI=1S/C22H24FN5OS/c1-15-6-8-17(9-7-15)12-20-25-22(30-26-20)27-10-11-28(16(2)14-27)21(29)24-19-5-3-4-18(23)13-19/h3-9,13,16H,10-12,14H2,1-2H3,(H,24,29)
InChIKeyISVWFPHSAKXWGC-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.32
Rot. Bonds4

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

N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (PubChem CID 3890552) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
PubChem CID3890552
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC NameN-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)Nc4cccc(F)c4)C(C)C3)n2)cc1
InChIInChI=1S/C22H24FN5OS/c1-15-6-8-17(9-7-15)12-20-25-22(30-26-20)27-10-11-28(16(2)14-27)21(29)24-19-5-3-4-18(23)13-19/h3-9,13,16H,10-12,14H2,1-2H3,(H,24,29)
InChIKeyISVWFPHSAKXWGC-UHFFFAOYSA-N
XLogP4.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide (CID 3890552) is N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is Cc1ccc(Cc2nsc(N3CCN(C(=O)Nc4cccc(F)c4)C(C)C3)n2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
The InChIKey is ISVWFPHSAKXWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-15-6-8-17(9-7-15)12-20-25-22(30-26-20)27-10-11-28(16(2)14-27)21(29)24-19-5-3-4-18(23)13-19/h3-9,13,16H,10-12,14H2,1-2H3,(H,24,29).
What are the key properties of N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide?
N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 3890552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).