3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C18H24N2O5S2 — CID 129369207

About 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 129369207) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 129369207
• Molecular Formula: C18H24N2O5S2
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.11
• IUPAC Name: 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
• SMILES: C[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NC[C@H]3CCCO3)ccc2S1
• InChI: InChI=1S/C18H24N2O5S2/c1-12-9-18(22)20-15-10-14(4-5-16(15)26-12)27(23,24)8-6-17(21)19-11-13-3-2-7-25-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,19,21)(H,20,22)/t12-,13+/m0/s1
• InChIKey: AHGQPZAZYQBQDW-QWHCGFSZSA-N
• XLogP: 1.97
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

The IUPAC name of 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 129369207) is 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

The canonical SMILES for 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is C[C@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NC[C@H]3CCCO3)ccc2S1.

What is the InChIKey of 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

The InChIKey is AHGQPZAZYQBQDW-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-12-9-18(22)20-15-10-14(4-5-16(15)26-12)27(23,24)8-6-17(21)19-11-13-3-2-7-25-13/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,19,21)(H,20,22)/t12-,13+/m0/s1.

What are the key properties of 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 412.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 129369207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).