(E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide

C27H29N5OS — CID 127024677

About (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide

(E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide (PubChem CID 127024677) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide
• PubChem CID: 127024677
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide
• SMILES: Cc1nc(N[C@@H](C)c2cccc(/C=C/C(=O)NC(C)(C)C)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C27H29N5OS/c1-17(20-8-6-7-19(13-20)9-12-26(33)32-27(3,4)5)29-25-15-23(30-18(2)31-25)21-10-11-22-24(14-21)34-16-28-22/h6-17H,1-5H3,(H,32,33)(H,29,30,31)/b12-9+/t17-/m0/s1
• InChIKey: CNLDOHAUTBKTJR-KQPPXVQYSA-N
• XLogP: 6.16
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide?

The IUPAC name of (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide (CID 127024677) is (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide.

What is the SMILES notation for (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide?

The canonical SMILES for (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide is Cc1nc(N[C@@H](C)c2cccc(/C=C/C(=O)NC(C)(C)C)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide?

The InChIKey is CNLDOHAUTBKTJR-KQPPXVQYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-17(20-8-6-7-19(13-20)9-12-26(33)32-27(3,4)5)29-25-15-23(30-18(2)31-25)21-10-11-22-24(14-21)34-16-28-22/h6-17H,1-5H3,(H,32,33)(H,29,30,31)/b12-9+/t17-/m0/s1.

What are the key properties of (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide?

(E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide has a molecular weight of 471.63 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-N-tert-butylprop-2-enamide is sourced from PubChem (CID 127024677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).