5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

C21H20Cl3N5O2S — CID 129016276

About 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 129016276) has the molecular formula C21H20Cl3N5O2S and a molecular weight of 512.85 g/mol. Its IUPAC name is 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
• PubChem CID: 129016276
• Molecular Formula: C21H20Cl3N5O2S
• Molecular Weight: 512.85 g/mol
• Exact Mass: 511.04
• IUPAC Name: 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
• SMILES: COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(Cl)cn3)sc2CN2CCCC2C)cc1Cl
• InChI: InChI=1S/C21H20Cl3N5O2S/c1-11-4-3-5-29(11)10-16-18(12-6-13(22)19(31-2)14(23)7-12)27-21(32-16)28-20(30)15-8-26-17(24)9-25-15/h6-9,11H,3-5,10H2,1-2H3,(H,27,28,30)
• InChIKey: JFZPHXLYVYMWTH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.85
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (CID 129016276) is 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(Cl)cn3)sc2CN2CCCC2C)cc1Cl.

What is the InChIKey of 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?

The InChIKey is JFZPHXLYVYMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5O2S/c1-11-4-3-5-29(11)10-16-18(12-6-13(22)19(31-2)14(23)7-12)27-21(32-16)28-20(30)15-8-26-17(24)9-25-15/h6-9,11H,3-5,10H2,1-2H3,(H,27,28,30).

What are the key properties of 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?

5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 512.85 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 129016276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).