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

C22H26N6O3S — CID 55513300

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C22H26N6O3S/c1-26(13-15-12-23-27(2)14-15)21(31)16-5-7-17(8-6-16)24-19(29)11-18-20(30)25-22(32-18)28-9-3-4-10-28/h5-8,12,14,18H,3-4,9-11,13H2,1-2H3,(H,24,29)
InChIKeyFDCIHWXMJOYXDU-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.11
Rot. Bonds6

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

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (PubChem CID 55513300) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
PubChem CID55513300
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C22H26N6O3S/c1-26(13-15-12-23-27(2)14-15)21(31)16-5-7-17(8-6-16)24-19(29)11-18-20(30)25-22(32-18)28-9-3-4-10-28/h5-8,12,14,18H,3-4,9-11,13H2,1-2H3,(H,24,29)
InChIKeyFDCIHWXMJOYXDU-UHFFFAOYSA-N
XLogP2.11
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide (CID 55513300) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is CN(Cc1cnn(C)c1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
The InChIKey is FDCIHWXMJOYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-26(13-15-12-23-27(2)14-15)21(31)16-5-7-17(8-6-16)24-19(29)11-18-20(30)25-22(32-18)28-9-3-4-10-28/h5-8,12,14,18H,3-4,9-11,13H2,1-2H3,(H,24,29).
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide has a molecular weight of 454.56 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).