3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate

C23H27N6O6S2- — CID 170280127

About 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate

3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate (PubChem CID 170280127) has the molecular formula C23H27N6O6S2- and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate
• PubChem CID: 170280127
• Molecular Formula: C23H27N6O6S2-
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.14
• IUPAC Name: 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate
• SMILES: COC[C@H](NC(=O)c1ccn(S(=O)[O-])c1)C(=O)Nc1nc(-c2cccc(N3CC(C)OC(C)C3)n2)cs1
• InChI: InChI=1S/C23H28N6O6S2/c1-14-9-28(10-15(2)35-14)20-6-4-5-17(24-20)19-13-36-23(26-19)27-22(31)18(12-34-3)25-21(30)16-7-8-29(11-16)37(32)33/h4-8,11,13-15,18H,9-10,12H2,1-3H3,(H,25,30)(H,32,33)(H,26,27,31)/p-1/t14?,15?,18-/m0/s1
• InChIKey: UCNWSQLJFFMHIA-JMLCCBQJSA-M
• XLogP: 1.65
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate?

The IUPAC name of 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate (CID 170280127) is 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate.

What is the SMILES notation for 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate?

The canonical SMILES for 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate is COC[C@H](NC(=O)c1ccn(S(=O)[O-])c1)C(=O)Nc1nc(-c2cccc(N3CC(C)OC(C)C3)n2)cs1.

What is the InChIKey of 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate?

The InChIKey is UCNWSQLJFFMHIA-JMLCCBQJSA-M. The full InChI is InChI=1S/C23H28N6O6S2/c1-14-9-28(10-15(2)35-14)20-6-4-5-17(24-20)19-13-36-23(26-19)27-22(31)18(12-34-3)25-21(30)16-7-8-29(11-16)37(32)33/h4-8,11,13-15,18H,9-10,12H2,1-3H3,(H,25,30)(H,32,33)(H,26,27,31)/p-1/t14?,15?,18-/m0/s1.

What are the key properties of 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate?

3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate has a molecular weight of 547.64 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate is sourced from PubChem (CID 170280127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).