(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide

C31H42ClN3O5S — CID 161114782

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide (PubChem CID 161114782) has the molecular formula C31H42ClN3O5S and a molecular weight of 604.21 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide
• PubChem CID: 161114782
• Molecular Formula: C31H42ClN3O5S
• Molecular Weight: 604.21 g/mol
• Exact Mass: 603.25
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide
• SMILES: C=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1
• InChI: InChI=1S/C31H42ClN3O5S/c1-3-4-25(36)17-23(18-30-33-27-6-5-24(32)19-29(27)41-30)31(38)34-26(22-9-13-39-14-10-22)7-8-28(37)21(2)20-35-11-15-40-16-12-35/h5-6,19,22-23,26H,2-4,7-18,20H2,1H3,(H,34,38)/t23-,26+/m0/s1
• InChIKey: LOZJPWOBIQHULV-JYFHCDHNSA-N
• XLogP: 5.02
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.21
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide (CID 161114782) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide is C=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCOCC1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide?

The InChIKey is LOZJPWOBIQHULV-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H42ClN3O5S/c1-3-4-25(36)17-23(18-30-33-27-6-5-24(32)19-29(27)41-30)31(38)34-26(22-9-13-39-14-10-22)7-8-28(37)21(2)20-35-11-15-40-16-12-35/h5-6,19,22-23,26H,2-4,7-18,20H2,1H3,(H,34,38)/t23-,26+/m0/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide has a molecular weight of 604.21 g/mol, XLogP of 5.02, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide is sourced from PubChem (CID 161114782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).