(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C15H18N2O4S2 — CID 121191533

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C15H18N2O4S2/c1-10-14(11(2)21-16-10)15(18)17-6-5-13(12-4-3-8-22-12)23(19,20)9-7-17/h3-4,8,13H,5-7,9H2,1-2H3
InChIKeyMFQLQQQZIGZKTH-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.35
Rot. Bonds2

About (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191533) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID121191533
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C15H18N2O4S2/c1-10-14(11(2)21-16-10)15(18)17-6-5-13(12-4-3-8-22-12)23(19,20)9-7-17/h3-4,8,13H,5-7,9H2,1-2H3
InChIKeyMFQLQQQZIGZKTH-UHFFFAOYSA-N
XLogP2.35
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 121021611
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191681
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357123
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
6-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-2-methylpyridazin-3-one
CID 119104278
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 119104309
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 121191533) is (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is MFQLQQQZIGZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-10-14(11(2)21-16-10)15(18)17-6-5-13(12-4-3-8-22-12)23(19,20)9-7-17/h3-4,8,13H,5-7,9H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).