(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone

C18H20N2O4S — CID 121192069

IUPAC(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)ccn1
InChIInChI=1S/C18H20N2O4S/c1-24-17-13-15(7-9-19-17)18(21)20-10-8-16(25(22,23)12-11-20)14-5-3-2-4-6-14/h2-7,9,13,16H,8,10-12H2,1H3
InChIKeyZTRSQLLVBHMQEL-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.09
Rot. Bonds3

About (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone (PubChem CID 121192069) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
PubChem CID121192069
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)ccn1
InChIInChI=1S/C18H20N2O4S/c1-24-17-13-15(7-9-19-17)18(21)20-10-8-16(25(22,23)12-11-20)14-5-3-2-4-6-14/h2-7,9,13,16H,8,10-12H2,1H3
InChIKeyZTRSQLLVBHMQEL-UHFFFAOYSA-N
XLogP2.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191850
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-(2-methoxy-4-pyridinyl)methanone
CID 155505273
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone (CID 121192069) is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)ccn1.
What is the InChIKey of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is ZTRSQLLVBHMQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-17-13-15(7-9-19-17)18(21)20-10-8-16(25(22,23)12-11-20)14-5-3-2-4-6-14/h2-7,9,13,16H,8,10-12H2,1H3.
What are the key properties of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone?
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 360.44 g/mol, XLogP of 2.09, 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-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 121192069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).