N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide

C22H20N6O2S2 — CID 5272445

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide (PubChem CID 5272445) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide
• PubChem CID: 5272445
• Molecular Formula: C22H20N6O2S2
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.11
• IUPAC Name: N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide
• SMILES: Cc1nc(CN(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)c2ccncc2)cs1
• InChI: InChI=1S/C22H20N6O2S2/c1-14-25-18(12-31-14)10-28(21(30)16-6-8-24-9-7-16)11-20(29)26-17-4-2-15(3-5-17)19-13-32-22(23)27-19/h2-9,12-13H,10-11H2,1H3,(H2,23,27)(H,26,29)
• InChIKey: DTKPLSJDSUOLQN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide (CID 5272445) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide is Cc1nc(CN(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)c2ccncc2)cs1.

What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide?

The InChIKey is DTKPLSJDSUOLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c1-14-25-18(12-31-14)10-28(21(30)16-6-8-24-9-7-16)11-20(29)26-17-4-2-15(3-5-17)19-13-32-22(23)27-19/h2-9,12-13H,10-11H2,1H3,(H2,23,27)(H,26,29).

What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide?

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 5272445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).