N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

C23H25N5O2S — CID 46329840

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cccc(NC(=O)c4nnc(C)s4)c3)CC2)c1
InChIInChI=1S/C23H25N5O2S/c1-15-7-8-16(2)20(13-15)27-9-11-28(12-10-27)23(30)18-5-4-6-19(14-18)24-21(29)22-26-25-17(3)31-22/h4-8,13-14H,9-12H2,1-3H3,(H,24,29)
InChIKeyKXGQHTGLGNZQMC-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.68
Rot. Bonds4

About N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329840) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46329840
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cccc(NC(=O)c4nnc(C)s4)c3)CC2)c1
InChIInChI=1S/C23H25N5O2S/c1-15-7-8-16(2)20(13-15)27-9-11-28(12-10-27)23(30)18-5-4-6-19(14-18)24-21(29)22-26-25-17(3)31-22/h4-8,13-14H,9-12H2,1-3H3,(H,24,29)
InChIKeyKXGQHTGLGNZQMC-UHFFFAOYSA-N
XLogP3.68
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329835
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954930
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329893
N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329827
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
5-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327470
N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091456
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
N-(3-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104452
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
4-methyl-N-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
CID 2301934

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (CID 46329840) is N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(C)c(N2CCN(C(=O)c3cccc(NC(=O)c4nnc(C)s4)c3)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KXGQHTGLGNZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-7-8-16(2)20(13-15)27-9-11-28(12-10-27)23(30)18-5-4-6-19(14-18)24-21(29)22-26-25-17(3)31-22/h4-8,13-14H,9-12H2,1-3H3,(H,24,29).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).