N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate

C30H30N4O5S — CID 19993568

About N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate

N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate (PubChem CID 19993568) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate.

Molecular Properties

• Compound Name: N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate
• PubChem CID: 19993568
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate
• SMILES: O.O=C(NC1C(=O)N(CC(=O)N2CCOCC2)c2ccccc2SC1c1ccccc1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C30H28N4O4S.H2O/c35-26(33-14-16-38-17-15-33)19-34-24-12-6-7-13-25(24)39-28(20-8-2-1-3-9-20)27(30(34)37)32-29(36)23-18-21-10-4-5-11-22(21)31-23;/h1-13,18,27-28,31H,14-17,19H2,(H,32,36);1H2
• InChIKey: YURZGEHTSPHHEQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate?

The IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate (CID 19993568) is N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate.

What is the SMILES notation for N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate?

The canonical SMILES for N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate is O.O=C(NC1C(=O)N(CC(=O)N2CCOCC2)c2ccccc2SC1c1ccccc1)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate?

The InChIKey is YURZGEHTSPHHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S.H2O/c35-26(33-14-16-38-17-15-33)19-34-24-12-6-7-13-25(24)39-28(20-8-2-1-3-9-20)27(30(34)37)32-29(36)23-18-21-10-4-5-11-22(21)31-23;/h1-13,18,27-28,31H,14-17,19H2,(H,32,36);1H2.

What are the key properties of N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate?

N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate has a molecular weight of 558.66 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate is sourced from PubChem (CID 19993568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).