(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

C26H25ClF3N3O4S — CID 134608858

IUPAC(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3)cc1.Cl
InChIInChI=1S/C26H24F3N3O4S.ClH/c1-35-19-7-2-16(3-8-19)13-31-24(33)18-6-11-23-22(12-18)32(25(34)21(30)15-37-23)14-17-4-9-20(10-5-17)36-26(27,28)29;/h2-12,21H,13-15,30H2,1H3,(H,31,33);1H/t21-;/m0./s1
InChIKeySFHNZYBOMHJZRO-BOXHHOBZSA-N
MW568.02 g/mol
LogP4.91
Rot. Bonds7

About (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134608858) has the molecular formula C26H25ClF3N3O4S and a molecular weight of 568.02 g/mol. Its IUPAC name is (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
PubChem CID134608858
Molecular FormulaC26H25ClF3N3O4S
Molecular Weight568.02 g/mol
Exact Mass567.12
IUPAC Name(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3)cc1.Cl
InChIInChI=1S/C26H24F3N3O4S.ClH/c1-35-19-7-2-16(3-8-19)13-31-24(33)18-6-11-23-22(12-18)32(25(34)21(30)15-37-23)14-17-4-9-20(10-5-17)36-26(27,28)29;/h2-12,21H,13-15,30H2,1H3,(H,31,33);1H/t21-;/m0./s1
InChIKeySFHNZYBOMHJZRO-BOXHHOBZSA-N
XLogP4.91
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.02
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

RP-64477
CID 9870538
10-benzyl-N-(4-methoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007752
10-ethyl-N~8~-(4-methoxybenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007814
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383403
N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383404
5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383409
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383423
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383425
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383428
5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383432
N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383437

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The IUPAC name of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (CID 134608858) is (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The canonical SMILES for (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3)cc1.Cl.
What is the InChIKey of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The InChIKey is SFHNZYBOMHJZRO-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H24F3N3O4S.ClH/c1-35-19-7-2-16(3-8-19)13-31-24(33)18-6-11-23-22(12-18)32(25(34)21(30)15-37-23)14-17-4-9-20(10-5-17)36-26(27,28)29;/h2-12,21H,13-15,30H2,1H3,(H,31,33);1H/t21-;/m0./s1.
What are the key properties of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 568.02 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134608858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).