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

C23H17N5O3S2 — CID 126719349

IUPACN-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ncc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cn1
InChIInChI=1S/C23H17N5O3S2/c1-31-23-26-9-14(10-27-23)22-25-12-15(32-22)11-24-20(29)13-6-7-19-17(8-13)28-21(30)16-4-2-3-5-18(16)33-19/h2-10,12H,11H2,1H3,(H,24,29)(H,28,30)
InChIKeyCVBNDICQSBERAB-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.26
Rot. Bonds5

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

N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719349) has the molecular formula C23H17N5O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID126719349
Molecular FormulaC23H17N5O3S2
Molecular Weight475.56 g/mol
Exact Mass475.08
IUPAC NameN-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1ncc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cn1
InChIInChI=1S/C23H17N5O3S2/c1-31-23-26-9-14(10-27-23)22-25-12-15(32-22)11-24-20(29)13-6-7-19-17(8-13)28-21(30)16-4-2-3-5-18(16)33-19/h2-10,12H,11H2,1H3,(H,24,29)(H,28,30)
InChIKeyCVBNDICQSBERAB-UHFFFAOYSA-N
XLogP4.26
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615
N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719294
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277473
methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate
CID 126719731
N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277635
6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277630
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719923
methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 163739211
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719518
N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 140907516
(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277719

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719349) is N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is COc1ncc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cn1.
What is the InChIKey of N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CVBNDICQSBERAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S2/c1-31-23-26-9-14(10-27-23)22-25-12-15(32-22)11-24-20(29)13-6-7-19-17(8-13)28-21(30)16-4-2-3-5-18(16)33-19/h2-10,12H,11H2,1H3,(H,24,29)(H,28,30).
What are the key properties of N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).