2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide

C20H21ClN4O2S2 — CID 56555587

IUPAC2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C20H21ClN4O2S2/c1-12-7-8-17(29-12)16-11-18(25-24-16)23-20(27)15(9-10-28-2)22-19(26)13-5-3-4-6-14(13)21/h3-8,11,15H,9-10H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyBCSZYCCMUFNIJG-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.59
Rot. Bonds8

About 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 56555587) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID56555587
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C20H21ClN4O2S2/c1-12-7-8-17(29-12)16-11-18(25-24-16)23-20(27)15(9-10-28-2)22-19(26)13-5-3-4-6-14(13)21/h3-8,11,15H,9-10H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyBCSZYCCMUFNIJG-UHFFFAOYSA-N
XLogP4.59
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide (CID 56555587) is 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cc(-c2ccc(C)s2)[nH]n1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is BCSZYCCMUFNIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c1-12-7-8-17(29-12)16-11-18(25-24-16)23-20(27)15(9-10-28-2)22-19(26)13-5-3-4-6-14(13)21/h3-8,11,15H,9-10H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 449.00 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56555587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).