(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C18H18N2OS — CID 10448128

IUPAC(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESC[C@@H]1C[C@]2(C)ON=C(c3ccccc3)N2c2ccccc2S1
InChIInChI=1S/C18H18N2OS/c1-13-12-18(2)20(15-10-6-7-11-16(15)22-13)17(19-21-18)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/t13-,18+/m1/s1
InChIKeyAXDNOEIXABAWJD-ACJLOTCBSA-N
MW310.42 g/mol
LogP4.49
Rot. Bonds1

About (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 10448128) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID10448128
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESC[C@@H]1C[C@]2(C)ON=C(c3ccccc3)N2c2ccccc2S1
InChIInChI=1S/C18H18N2OS/c1-13-12-18(2)20(15-10-6-7-11-16(15)22-13)17(19-21-18)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/t13-,18+/m1/s1
InChIKeyAXDNOEIXABAWJD-ACJLOTCBSA-N
XLogP4.49
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 10448128) is (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.
What is the SMILES notation for (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is C[C@@H]1C[C@]2(C)ON=C(c3ccccc3)N2c2ccccc2S1.
What is the InChIKey of (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is AXDNOEIXABAWJD-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-12-18(2)20(15-10-6-7-11-16(15)22-13)17(19-21-18)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/t13-,18+/m1/s1.
What are the key properties of (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
(3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 310.42 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R)-3a,5-dimethyl-1-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 10448128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).