7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride

C17H24ClN3O2S — CID 119937231

IUPAC7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
SMILESCl.O=C1CC(c2ccccc2)N(C(=O)CC2CSCCN2)CCN1
InChIInChI=1S/C17H23N3O2S.ClH/c21-16-11-15(13-4-2-1-3-5-13)20(8-6-19-16)17(22)10-14-12-23-9-7-18-14;/h1-5,14-15,18H,6-12H2,(H,19,21);1H
InChIKeyIVXHCGCNKZXYGC-UHFFFAOYSA-N
MW369.92 g/mol
LogP1.59
Rot. Bonds3

About 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride

7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride (PubChem CID 119937231) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride.

Molecular Properties

Compound Name7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
PubChem CID119937231
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
SMILESCl.O=C1CC(c2ccccc2)N(C(=O)CC2CSCCN2)CCN1
InChIInChI=1S/C17H23N3O2S.ClH/c21-16-11-15(13-4-2-1-3-5-13)20(8-6-19-16)17(22)10-14-12-23-9-7-18-14;/h1-5,14-15,18H,6-12H2,(H,19,21);1H
InChIKeyIVXHCGCNKZXYGC-UHFFFAOYSA-N
XLogP1.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride?
The IUPAC name of 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride (CID 119937231) is 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride.
What is the SMILES notation for 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride?
The canonical SMILES for 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride is Cl.O=C1CC(c2ccccc2)N(C(=O)CC2CSCCN2)CCN1.
What is the InChIKey of 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride?
The InChIKey is IVXHCGCNKZXYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.ClH/c21-16-11-15(13-4-2-1-3-5-13)20(8-6-19-16)17(22)10-14-12-23-9-7-18-14;/h1-5,14-15,18H,6-12H2,(H,19,21);1H.
What are the key properties of 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride?
7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride has a molecular weight of 369.92 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride is sourced from PubChem (CID 119937231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).