1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide

C27H36N6O4S — CID 154668322

About 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide

1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide (PubChem CID 154668322) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
• PubChem CID: 154668322
• Molecular Formula: C27H36N6O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
• SMILES: COC[C@H](NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(N3CC(C)OC(C)C3)n2)cs1
• InChI: InChI=1S/C27H36N6O4S/c1-17-12-32(13-18(2)37-17)23-9-7-8-20(28-23)22-16-38-26(30-22)31-25(35)21(15-36-6)29-24(34)19-10-11-33(14-19)27(3,4)5/h7-11,14,16-18,21H,12-13,15H2,1-6H3,(H,29,34)(H,30,31,35)/t17?,18?,21-/m0/s1
• InChIKey: TZJPNZKMXJWXJQ-NGICGMGXSA-N
• XLogP: 3.76
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide (CID 154668322) is 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide.

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

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

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

The InChIKey is TZJPNZKMXJWXJQ-NGICGMGXSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-17-12-32(13-18(2)37-17)23-9-7-8-20(28-23)22-16-38-26(30-22)31-25(35)21(15-36-6)29-24(34)19-10-11-33(14-19)27(3,4)5/h7-11,14,16-18,21H,12-13,15H2,1-6H3,(H,29,34)(H,30,31,35)/t17?,18?,21-/m0/s1.

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

1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 154668322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).