6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C30H28N4O5S2 — CID 135323639

IUPAC6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2ccc(OCCC3CCCN3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C30H28N4O5S2/c35-28(20-9-12-27-25(16-20)34-29(36)24-5-1-2-6-26(24)41(27,37)38)32-17-23-18-33-30(40-23)19-7-10-22(11-8-19)39-15-13-21-4-3-14-31-21/h1-2,5-12,16,18,21,31H,3-4,13-15,17H2,(H,32,35)(H,34,36)
InChIKeyDIIKUZKVPAVIPX-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.66
Rot. Bonds8

About 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 135323639) has the molecular formula C30H28N4O5S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID135323639
Molecular FormulaC30H28N4O5S2
Molecular Weight588.71 g/mol
Exact Mass588.15
IUPAC Name6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2ccc(OCCC3CCCN3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C30H28N4O5S2/c35-28(20-9-12-27-25(16-20)34-29(36)24-5-1-2-6-26(24)41(27,37)38)32-17-23-18-33-30(40-23)19-7-10-22(11-8-19)39-15-13-21-4-3-14-31-21/h1-2,5-12,16,18,21,31H,3-4,13-15,17H2,(H,32,35)(H,34,36)
InChIKeyDIIKUZKVPAVIPX-UHFFFAOYSA-N
XLogP4.66
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 135323639) is 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnc(-c2ccc(OCCC3CCCN3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DIIKUZKVPAVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S2/c35-28(20-9-12-27-25(16-20)34-29(36)24-5-1-2-6-26(24)41(27,37)38)32-17-23-18-33-30(40-23)19-7-10-22(11-8-19)39-15-13-21-4-3-14-31-21/h1-2,5-12,16,18,21,31H,3-4,13-15,17H2,(H,32,35)(H,34,36).
What are the key properties of 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 135323639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).