5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide

C28H30N6O5S2 — CID 164997291

About 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide

5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 164997291) has the molecular formula C28H30N6O5S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 164997291
• Molecular Formula: C28H30N6O5S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.17
• IUPAC Name: 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CNC(=O)CN(C)c1cc(-c2cccc(-c3csc(CC(=O)CNC(=O)c4cc(C)n(S(C)(=O)=O)c4)n3)c2)ccn1
• InChI: InChI=1S/C28H30N6O5S2/c1-18-10-22(15-34(18)41(4,38)39)28(37)31-14-23(35)13-27-32-24(17-40-27)21-7-5-6-19(11-21)20-8-9-30-25(12-20)33(3)16-26(36)29-2/h5-12,15,17H,13-14,16H2,1-4H3,(H,29,36)(H,31,37)
• InChIKey: HSTBYWZHSMYWEF-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 143.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 164997291) is 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide is CNC(=O)CN(C)c1cc(-c2cccc(-c3csc(CC(=O)CNC(=O)c4cc(C)n(S(C)(=O)=O)c4)n3)c2)ccn1.

What is the InChIKey of 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is HSTBYWZHSMYWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S2/c1-18-10-22(15-34(18)41(4,38)39)28(37)31-14-23(35)13-27-32-24(17-40-27)21-7-5-6-19(11-21)20-8-9-30-25(12-20)33(3)16-26(36)29-2/h5-12,15,17H,13-14,16H2,1-4H3,(H,29,36)(H,31,37).

What are the key properties of 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide?

5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 164997291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).