[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C28H29F2N3O4S2 — CID 46351948

About [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 46351948) has the molecular formula C28H29F2N3O4S2 and a molecular weight of 573.69 g/mol. Its IUPAC name is [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
• PubChem CID: 46351948
• Molecular Formula: C28H29F2N3O4S2
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.16
• IUPAC Name: [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
• SMILES: Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)Sc3ccccc32)CC1
• InChI: InChI=1S/C28H29F2N3O4S2/c1-18-11-16-33(24-5-3-4-6-26(24)38-18)28(34)21-12-14-32(15-13-21)39(35,36)27-19(2)31-37-25(27)10-8-20-7-9-22(29)17-23(20)30/h3-10,17-18,21H,11-16H2,1-2H3/b10-8+
• InChIKey: WNKHTAMFJRIUBU-CSKARUKUSA-N
• XLogP: 5.75
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

The IUPAC name of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 46351948) is [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

What is the SMILES notation for [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

The canonical SMILES for [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)Sc3ccccc32)CC1.

What is the InChIKey of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

The InChIKey is WNKHTAMFJRIUBU-CSKARUKUSA-N. The full InChI is InChI=1S/C28H29F2N3O4S2/c1-18-11-16-33(24-5-3-4-6-26(24)38-18)28(34)21-12-14-32(15-13-21)39(35,36)27-19(2)31-37-25(27)10-8-20-7-9-22(29)17-23(20)30/h3-10,17-18,21H,11-16H2,1-2H3/b10-8+.

What are the key properties of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 573.69 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 46351948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).