(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone

C16H18N2O4S — CID 138021828

IUPAC(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCS(=O)(=O)CC2c2ccccc2)no1
InChIInChI=1S/C16H18N2O4S/c1-12-10-14(17-22-12)16(19)18-8-5-9-23(20,21)11-15(18)13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3
InChIKeyOTQAOJQZGLRDNH-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.99
Rot. Bonds2

About (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone

(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 138021828) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID138021828
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCS(=O)(=O)CC2c2ccccc2)no1
InChIInChI=1S/C16H18N2O4S/c1-12-10-14(17-22-12)16(19)18-8-5-9-23(20,21)11-15(18)13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3
InChIKeyOTQAOJQZGLRDNH-UHFFFAOYSA-N
XLogP1.99
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 53001446
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612892
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612893
[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 50809277
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 34229533
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
[2-(2-chlorophenyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 120738738
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
(5-methyl-1,2-oxazol-3-yl)-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 93044050
(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 136574063
[2-(aminomethyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 119633410

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone (CID 138021828) is (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCCS(=O)(=O)CC2c2ccccc2)no1.
What is the InChIKey of (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is OTQAOJQZGLRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-10-14(17-22-12)16(19)18-8-5-9-23(20,21)11-15(18)13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3.
What are the key properties of (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
(1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 334.40 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl)-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 138021828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).