5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine

C26H27ClN4O3S — CID 171450650

IUPAC5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine
SMILESCC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3ccc4onc(N)c4c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C26H27ClN4O3S/c1-16(2)11-19-15-31(18-7-5-4-6-8-18)23-14-22(27)20(13-25(23)35(32,33)30(19)3)17-9-10-24-21(12-17)26(28)29-34-24/h4-10,12-14,16,19H,11,15H2,1-3H3,(H2,28,29)/t19-/m1/s1
InChIKeyFRURMFJSHCODLE-LJQANCHMSA-N
MW511.05 g/mol
LogP5.92
Rot. Bonds4

About 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine

5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine (PubChem CID 171450650) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine
PubChem CID171450650
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine
SMILESCC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3ccc4onc(N)c4c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C26H27ClN4O3S/c1-16(2)11-19-15-31(18-7-5-4-6-8-18)23-14-22(27)20(13-25(23)35(32,33)30(19)3)17-9-10-24-21(12-17)26(28)29-34-24/h4-10,12-14,16,19H,11,15H2,1-3H3,(H2,28,29)/t19-/m1/s1
InChIKeyFRURMFJSHCODLE-LJQANCHMSA-N
XLogP5.92
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine (CID 171450650) is 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine is CC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3ccc4onc(N)c4c3)cc2S(=O)(=O)N1C.
What is the InChIKey of 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine?
The InChIKey is FRURMFJSHCODLE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-16(2)11-19-15-31(18-7-5-4-6-8-18)23-14-22(27)20(13-25(23)35(32,33)30(19)3)17-9-10-24-21(12-17)26(28)29-34-24/h4-10,12-14,16,19H,11,15H2,1-3H3,(H2,28,29)/t19-/m1/s1.
What are the key properties of 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine?
5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine has a molecular weight of 511.05 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 171450650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).