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

C17H20N2O3S2 — CID 136536280

IUPAC(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CCN(C(=O)c2csc(Cc3ccccc3)n2)CCS1(=O)=O
InChIInChI=1S/C17H20N2O3S2/c1-13-7-8-19(9-10-24(13,21)22)17(20)15-12-23-16(18-15)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyQNFWOOGTMKQBOF-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.38
Rot. Bonds3

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

(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 136536280) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID136536280
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CCN(C(=O)c2csc(Cc3ccccc3)n2)CCS1(=O)=O
InChIInChI=1S/C17H20N2O3S2/c1-13-7-8-19(9-10-24(13,21)22)17(20)15-12-23-16(18-15)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyQNFWOOGTMKQBOF-UHFFFAOYSA-N
XLogP2.38
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133115875
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034
1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 154568103
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 136536280) is (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is CC1CCN(C(=O)c2csc(Cc3ccccc3)n2)CCS1(=O)=O.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is QNFWOOGTMKQBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-13-7-8-19(9-10-24(13,21)22)17(20)15-12-23-16(18-15)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 136536280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).