3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C30H32N6O2S — CID 163792213

About 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 163792213) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 163792213
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: C=NCc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)c2)cc1
• InChI: InChI=1S/C30H32N6O2S/c1-31-17-21-5-7-23(8-6-21)25-18-32-36(20-25)19-22-3-2-4-24(15-22)29(37)34-30-33-27-10-9-26(16-28(27)39-30)35-11-13-38-14-12-35/h2-8,15,18,20,26H,1,9-14,16-17,19H2,(H,33,34,37)/t26-/m0/s1
• InChIKey: MXTSKOMHSUCLMQ-SANMLTNESA-N
• XLogP: 4.70
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 163792213) is 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is C=NCc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)c2)cc1.

What is the InChIKey of 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is MXTSKOMHSUCLMQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-31-17-21-5-7-23(8-6-21)25-18-32-36(20-25)19-22-3-2-4-24(15-22)29(37)34-30-33-27-10-9-26(16-28(27)39-30)35-11-13-38-14-12-35/h2-8,15,18,20,26H,1,9-14,16-17,19H2,(H,33,34,37)/t26-/m0/s1.

What are the key properties of 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 540.69 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(methylideneamino)methyl]phenyl]pyrazol-1-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 163792213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).