N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide

C28H33N5O3S — CID 4844788

IUPACN-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C
InChIInChI=1S/C28H33N5O3S/c1-19-6-5-7-23(20(19)2)31-14-16-32(17-15-31)27(36)21-8-10-22(11-9-21)29-25(34)18-24-26(35)30-28(37-24)33-12-3-4-13-33/h5-11,24H,3-4,12-18H2,1-2H3,(H,29,34)
InChIKeyNZJXQKBXHUFTCL-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.69
Rot. Bonds5

About N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide

N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide (PubChem CID 4844788) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
PubChem CID4844788
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C
InChIInChI=1S/C28H33N5O3S/c1-19-6-5-7-23(20(19)2)31-14-16-32(17-15-31)27(36)21-8-10-22(11-9-21)29-25(34)18-24-26(35)30-28(37-24)33-12-3-4-13-33/h5-11,24H,3-4,12-18H2,1-2H3,(H,29,34)
InChIKeyNZJXQKBXHUFTCL-UHFFFAOYSA-N
XLogP3.69
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide (CID 4844788) is N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide is Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide?
The InChIKey is NZJXQKBXHUFTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-19-6-5-7-23(20(19)2)31-14-16-32(17-15-31)27(36)21-8-10-22(11-9-21)29-25(34)18-24-26(35)30-28(37-24)33-12-3-4-13-33/h5-11,24H,3-4,12-18H2,1-2H3,(H,29,34).
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide?
N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide has a molecular weight of 519.67 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 4844788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).