(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone

C21H20N2O3S2 — CID 121191780

IUPAC(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H20N2O3S2/c24-21(18-15-27-20(22-18)17-9-5-2-6-10-17)23-12-11-19(28(25,26)14-13-23)16-7-3-1-4-8-16/h1-10,15,19H,11-14H2
InChIKeyMXYJWLJVYKXHOU-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.81
Rot. Bonds3

About (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 121191780) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID121191780
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H20N2O3S2/c24-21(18-15-27-20(22-18)17-9-5-2-6-10-17)23-12-11-19(28(25,26)14-13-23)16-7-3-1-4-8-16/h1-10,15,19H,11-14H2
InChIKeyMXYJWLJVYKXHOU-UHFFFAOYSA-N
XLogP3.81
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
[4-(3-methoxyphenyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166204481
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 58924870
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
1-[4-[(4S,5S)-5-hydroxy-1-(2-phenyl-1,3-thiazole-4-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164459
[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166338837
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
5-phenyl-3-[1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23761134

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 121191780) is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccccc2)n1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MXYJWLJVYKXHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-21(18-15-27-20(22-18)17-9-5-2-6-10-17)23-12-11-19(28(25,26)14-13-23)16-7-3-1-4-8-16/h1-10,15,19H,11-14H2.
What are the key properties of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone?
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 412.54 g/mol, XLogP of 3.81, 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)-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 121191780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).