[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C17H15ClN2O2S2 — CID 97017227

IUPAC[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESO=C([C@H]1CC(c2ccc(Cl)s2)=NO1)N1CCCSc2ccccc21
InChIInChI=1S/C17H15ClN2O2S2/c18-16-7-6-14(24-16)11-10-13(22-19-11)17(21)20-8-3-9-23-15-5-2-1-4-12(15)20/h1-2,4-7,13H,3,8-10H2/t13-/m1/s1
InChIKeyVEYQCRLIKQTXLC-CYBMUJFWSA-N
MW378.91 g/mol
LogP4.42
Rot. Bonds2

About [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 97017227) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID97017227
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC Name[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESO=C([C@H]1CC(c2ccc(Cl)s2)=NO1)N1CCCSc2ccccc21
InChIInChI=1S/C17H15ClN2O2S2/c18-16-7-6-14(24-16)11-10-13(22-19-11)17(21)20-8-3-9-23-15-5-2-1-4-12(15)20/h1-2,4-7,13H,3,8-10H2/t13-/m1/s1
InChIKeyVEYQCRLIKQTXLC-CYBMUJFWSA-N
XLogP4.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 97017227) is [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is O=C([C@H]1CC(c2ccc(Cl)s2)=NO1)N1CCCSc2ccccc21.
What is the InChIKey of [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is VEYQCRLIKQTXLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c18-16-7-6-14(24-16)11-10-13(22-19-11)17(21)20-8-3-9-23-15-5-2-1-4-12(15)20/h1-2,4-7,13H,3,8-10H2/t13-/m1/s1.
What are the key properties of [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 378.91 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 97017227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).