N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

C24H24ClFN4O3S — CID 24982126

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C24H24ClFN4O3S/c1-29(14-17-18(25)5-4-6-19(17)26)23(33)15-7-9-16(10-8-15)27-21(31)13-20-22(32)28-24(34-20)30-11-2-3-12-30/h4-10,20H,2-3,11-14H2,1H3,(H,27,31)
InChIKeyYKMYWWXPWRWLKV-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.17
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (PubChem CID 24982126) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
PubChem CID24982126
Molecular FormulaC24H24ClFN4O3S
Molecular Weight503.00 g/mol
Exact Mass502.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C24H24ClFN4O3S/c1-29(14-17-18(25)5-4-6-19(17)26)23(33)15-7-9-16(10-8-15)27-21(31)13-20-22(32)28-24(34-20)30-11-2-3-12-30/h4-10,20H,2-3,11-14H2,1H3,(H,27,31)
InChIKeyYKMYWWXPWRWLKV-UHFFFAOYSA-N
XLogP4.17
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (CID 24982126) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The InChIKey is YKMYWWXPWRWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-29(14-17-18(25)5-4-6-19(17)26)23(33)15-7-9-16(10-8-15)27-21(31)13-20-22(32)28-24(34-20)30-11-2-3-12-30/h4-10,20H,2-3,11-14H2,1H3,(H,27,31).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide has a molecular weight of 503.00 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 24982126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).