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

C25H22F3N3O3S — CID 134608825

IUPAC(3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2ccc(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H22F3N3O3S/c26-25(27,28)34-19-9-6-17(7-10-19)14-31-21-12-18(8-11-22(21)35-15-20(29)24(31)33)23(32)30-13-16-4-2-1-3-5-16/h1-12,20H,13-15,29H2,(H,30,32)/t20-/m0/s1
InChIKeyDUPHZZHUMWUWEI-FQEVSTJZSA-N
MW501.53 g/mol
LogP4.48
Rot. Bonds6

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

(3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608825) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID134608825
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name(3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2ccc(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H22F3N3O3S/c26-25(27,28)34-19-9-6-17(7-10-19)14-31-21-12-18(8-11-22(21)35-15-20(29)24(31)33)23(32)30-13-16-4-2-1-3-5-16/h1-12,20H,13-15,29H2,(H,30,32)/t20-/m0/s1
InChIKeyDUPHZZHUMWUWEI-FQEVSTJZSA-N
XLogP4.48
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608825) is (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is N[C@H]1CSc2ccc(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is DUPHZZHUMWUWEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c26-25(27,28)34-19-9-6-17(7-10-19)14-31-21-12-18(8-11-22(21)35-15-20(29)24(31)33)23(32)30-13-16-4-2-1-3-5-16/h1-12,20H,13-15,29H2,(H,30,32)/t20-/m0/s1.
What are the key properties of (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-benzyl-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).