(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone

C22H26N2O4S — CID 121192050

IUPAC(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C22H26N2O4S/c25-22(19-6-8-20(9-7-19)23-12-15-28-16-13-23)24-11-10-21(29(26,27)17-14-24)18-4-2-1-3-5-18/h1-9,21H,10-17H2
InChIKeyFRHFGCBRNAIKDY-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.53
Rot. Bonds3

About (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone (PubChem CID 121192050) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
PubChem CID121192050
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C22H26N2O4S/c25-22(19-6-8-20(9-7-19)23-12-15-28-16-13-23)24-11-10-21(29(26,27)17-14-24)18-4-2-1-3-5-18/h1-9,21H,10-17H2
InChIKeyFRHFGCBRNAIKDY-UHFFFAOYSA-N
XLogP2.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 121191916
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191850
(4-morpholin-4-ylphenyl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 129355029
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 129357238
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121192069

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone?
The IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone (CID 121192050) is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone?
The canonical SMILES for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone is O=C(c1ccc(N2CCOCC2)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone?
The InChIKey is FRHFGCBRNAIKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-22(19-6-8-20(9-7-19)23-12-15-28-16-13-23)24-11-10-21(29(26,27)17-14-24)18-4-2-1-3-5-18/h1-9,21H,10-17H2.
What are the key properties of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone?
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 414.53 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 121192050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).