N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide

C25H26N6O3S2 — CID 155036825

About N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide

N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide (PubChem CID 155036825) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
• PubChem CID: 155036825
• Molecular Formula: C25H26N6O3S2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
• SMILES: CN(C)Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)=O)c4)n3)c2)ccn1
• InChI: InChI=1S/C25H26N6O3S2/c1-30(2)15-21-12-18(7-9-26-21)17-5-4-6-19(11-17)22-16-35-25(28-22)29-23(32)13-27-24(33)20-8-10-31(14-20)36(3)34/h4-12,14,16H,13,15H2,1-3H3,(H,27,33)(H,28,29,32)
• InChIKey: FFCXYCQFKQFBHG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide (CID 155036825) is N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide is CN(C)Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)=O)c4)n3)c2)ccn1.

What is the InChIKey of N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide?

The InChIKey is FFCXYCQFKQFBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-30(2)15-21-12-18(7-9-26-21)17-5-4-6-19(11-17)22-16-35-25(28-22)29-23(32)13-27-24(33)20-8-10-31(14-20)36(3)34/h4-12,14,16H,13,15H2,1-3H3,(H,27,33)(H,28,29,32).

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

N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide has a molecular weight of 522.66 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide is sourced from PubChem (CID 155036825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).