2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide

C21H22ClN5O2S — CID 46447705

About 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide (PubChem CID 46447705) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide
• PubChem CID: 46447705
• Molecular Formula: C21H22ClN5O2S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide
• SMILES: CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccnc(-n2cccn2)c1
• InChI: InChI=1S/C21H22ClN5O2S/c1-30-12-8-18(26-20(28)16-5-2-3-6-17(16)22)21(29)24-14-15-7-10-23-19(13-15)27-11-4-9-25-27/h2-7,9-11,13,18H,8,12,14H2,1H3,(H,24,29)(H,26,28)
• InChIKey: MBHUBGLSHVJZEZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide (CID 46447705) is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccnc(-n2cccn2)c1.

What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide?

The InChIKey is MBHUBGLSHVJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-30-12-8-18(26-20(28)16-5-2-3-6-17(16)22)21(29)24-14-15-7-10-23-19(13-15)27-11-4-9-25-27/h2-7,9-11,13,18H,8,12,14H2,1H3,(H,24,29)(H,26,28).

What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide?

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide has a molecular weight of 443.96 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 46447705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).