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

C23H23N5O4S2 — CID 126719619

IUPACN-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1CCN(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1
InChIInChI=1S/C23H23N5O4S2/c1-27-8-10-28(11-9-27)23-25-14-16(33-23)13-24-21(29)15-6-7-20-18(12-15)26-22(30)17-4-2-3-5-19(17)34(20,31)32/h2-7,12,14H,8-11,13H2,1H3,(H,24,29)(H,26,30)
InChIKeyUAHOWVNLBDFRBX-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.22
Rot. Bonds4

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

N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719619) has the molecular formula C23H23N5O4S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID126719619
Molecular FormulaC23H23N5O4S2
Molecular Weight497.60 g/mol
Exact Mass497.12
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1CCN(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1
InChIInChI=1S/C23H23N5O4S2/c1-27-8-10-28(11-9-27)23-25-14-16(33-23)13-24-21(29)15-6-7-20-18(12-15)26-22(30)17-4-2-3-5-19(17)34(20,31)32/h2-7,12,14H,8-11,13H2,1H3,(H,24,29)(H,26,30)
InChIKeyUAHOWVNLBDFRBX-UHFFFAOYSA-N
XLogP2.22
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719619) is N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CN1CCN(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UAHOWVNLBDFRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S2/c1-27-8-10-28(11-9-27)23-25-14-16(33-23)13-24-21(29)15-6-7-20-18(12-15)26-22(30)17-4-2-3-5-19(17)34(20,31)32/h2-7,12,14H,8-11,13H2,1H3,(H,24,29)(H,26,30).
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).