(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C24H21N3O2S — CID 24608313

IUPAC(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC(C)Sc4ccccc43)c12
InChIInChI=1S/C24H21N3O2S/c1-15-12-13-27(20-10-6-7-11-21(20)30-15)24(28)18-14-19(17-8-4-3-5-9-17)25-23-22(18)16(2)26-29-23/h3-11,14-15H,12-13H2,1-2H3
InChIKeyDSQPQXZIKJVPKY-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.73
Rot. Bonds2

About (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 24608313) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID24608313
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC(C)Sc4ccccc43)c12
InChIInChI=1S/C24H21N3O2S/c1-15-12-13-27(20-10-6-7-11-21(20)30-15)24(28)18-14-19(17-8-4-3-5-9-17)25-23-22(18)16(2)26-29-23/h3-11,14-15H,12-13H2,1-2H3
InChIKeyDSQPQXZIKJVPKY-UHFFFAOYSA-N
XLogP5.73
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 24608313) is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC(C)Sc4ccccc43)c12.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is DSQPQXZIKJVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15-12-13-27(20-10-6-7-11-21(20)30-15)24(28)18-14-19(17-8-4-3-5-9-17)25-23-22(18)16(2)26-29-23/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 415.52 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 24608313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).