1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C26H27N7O4S2 — CID 154668020

About 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 154668020) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• PubChem CID: 154668020
• Molecular Formula: C26H27N7O4S2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.16
• IUPAC Name: 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• SMILES: CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(N5CCNCC5)c4)c3)cs2)c1
• InChI: InChI=1S/C26H27N7O4S2/c1-39(36,37)33-10-6-21(16-33)25(35)29-15-24(34)31-26-30-22(17-38-26)20-4-2-3-18(13-20)19-5-7-28-23(14-19)32-11-8-27-9-12-32/h2-7,10,13-14,16-17,27H,8-9,11-12,15H2,1H3,(H,29,35)(H,30,31,34)
• InChIKey: YCBQJSJIIJOYNO-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The IUPAC name of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (CID 154668020) is 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(N5CCNCC5)c4)c3)cs2)c1.

What is the InChIKey of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The InChIKey is YCBQJSJIIJOYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c1-39(36,37)33-10-6-21(16-33)25(35)29-15-24(34)31-26-30-22(17-38-26)20-4-2-3-18(13-20)19-5-7-28-23(14-19)32-11-8-27-9-12-32/h2-7,10,13-14,16-17,27H,8-9,11-12,15H2,1H3,(H,29,35)(H,30,31,34).

What are the key properties of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154668020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).