(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone

C13H20N2O4S2 — CID 146086971

IUPAC(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone
SMILESCOCc1ncsc1C(=O)N1CCC(C)(C)S(=O)(=O)CC1
InChIInChI=1S/C13H20N2O4S2/c1-13(2)4-5-15(6-7-21(13,17)18)12(16)11-10(8-19-3)14-9-20-11/h9H,4-8H2,1-3H3
InChIKeyQIMLKNFWCMMRIU-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.33
Rot. Bonds3

About (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone

(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 146086971) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone
PubChem CID146086971
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone
SMILESCOCc1ncsc1C(=O)N1CCC(C)(C)S(=O)(=O)CC1
InChIInChI=1S/C13H20N2O4S2/c1-13(2)4-5-15(6-7-21(13,17)18)12(16)11-10(8-19-3)14-9-20-11/h9H,4-8H2,1-3H3
InChIKeyQIMLKNFWCMMRIU-UHFFFAOYSA-N
XLogP1.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone with MolForge

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Related Compounds

[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone
CID 166245568
azetidin-1-yl-(4-ethyl-1,3-thiazol-5-yl)methanone
CID 127002356
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 103727188
1-benzyl-3-ethyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612461
1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119136798
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methyl-1,3-thiazol-5-yl)methanone
CID 47281792
N-(2-cyclopropyl-1-hydroxypropan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
CID 126799219
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97100810
[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97100812
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807874
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
CID 154801386
(4-hydroxy-4-methylpiperidin-1-yl)-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 80707358

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone (CID 146086971) is (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone is COCc1ncsc1C(=O)N1CCC(C)(C)S(=O)(=O)CC1.
What is the InChIKey of (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is QIMLKNFWCMMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-13(2)4-5-15(6-7-21(13,17)18)12(16)11-10(8-19-3)14-9-20-11/h9H,4-8H2,1-3H3.
What are the key properties of (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone?
(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 332.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 146086971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).