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

C32H32N4O5S2 — CID 139394209

IUPACN-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(C)CC1(COc2ccc(-c3ncc(CNC(=O)c4ccc5c(c4)NC(=O)c4ccccc4S5(=O)=O)s3)cc2)CCC1
InChIInChI=1S/C32H32N4O5S2/c1-36(2)19-32(14-5-15-32)20-41-23-11-8-21(9-12-23)31-34-18-24(42-31)17-33-29(37)22-10-13-28-26(16-22)35-30(38)25-6-3-4-7-27(25)43(28,39)40/h3-4,6-13,16,18H,5,14-15,17,19-20H2,1-2H3,(H,33,37)(H,35,38)
InChIKeyBXMSJFUHIPOJEL-UHFFFAOYSA-N
MW616.77 g/mol
LogP5.25
Rot. Bonds9

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

N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 139394209) has the molecular formula C32H32N4O5S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID139394209
Molecular FormulaC32H32N4O5S2
Molecular Weight616.77 g/mol
Exact Mass616.18
IUPAC NameN-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(C)CC1(COc2ccc(-c3ncc(CNC(=O)c4ccc5c(c4)NC(=O)c4ccccc4S5(=O)=O)s3)cc2)CCC1
InChIInChI=1S/C32H32N4O5S2/c1-36(2)19-32(14-5-15-32)20-41-23-11-8-21(9-12-23)31-34-18-24(42-31)17-33-29(37)22-10-13-28-26(16-22)35-30(38)25-6-3-4-7-27(25)43(28,39)40/h3-4,6-13,16,18H,5,14-15,17,19-20H2,1-2H3,(H,33,37)(H,35,38)
InChIKeyBXMSJFUHIPOJEL-UHFFFAOYSA-N
XLogP5.25
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394273
N-[[2-[4-[[(2R)-1-chloropyrrolidin-2-yl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719600
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
CID 159108732
N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
N-[[2-[4-[2-(chloroamino)ethylcarbamoyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719590
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
N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907450
N-[[2-[4-[4-[cyclopropyl(methyl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907484
tert-butyl N-methyl-N-[2-[[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoyl]amino]ethyl]carbamate
CID 139394236
6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719439
N-[[2-(5-amino-2-pyridinyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719440

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 139394209) is N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CN(C)CC1(COc2ccc(-c3ncc(CNC(=O)c4ccc5c(c4)NC(=O)c4ccccc4S5(=O)=O)s3)cc2)CCC1.
What is the InChIKey of N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BXMSJFUHIPOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S2/c1-36(2)19-32(14-5-15-32)20-41-23-11-8-21(9-12-23)31-34-18-24(42-31)17-33-29(37)22-10-13-28-26(16-22)35-30(38)25-6-3-4-7-27(25)43(28,39)40/h3-4,6-13,16,18H,5,14-15,17,19-20H2,1-2H3,(H,33,37)(H,35,38).
What are the key properties of N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 616.77 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 139394209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).