4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

C14H18N2O5S3 — CID 121191681

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H18N2O5S3/c1-10-14(11(2)21-15-10)24(19,20)16-6-5-13(12-4-3-8-22-12)23(17,18)9-7-16/h3-4,8,13H,5-7,9H2,1-2H3
InChIKeyXAVQNPQOUUMKGC-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.90
Rot. Bonds3

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (PubChem CID 121191681) has the molecular formula C14H18N2O5S3 and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
PubChem CID121191681
Molecular FormulaC14H18N2O5S3
Molecular Weight390.51 g/mol
Exact Mass390.04
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H18N2O5S3/c1-10-14(11(2)21-15-10)24(19,20)16-6-5-13(12-4-3-8-22-12)23(17,18)9-7-16/h3-4,8,13H,5-7,9H2,1-2H3
InChIKeyXAVQNPQOUUMKGC-UHFFFAOYSA-N
XLogP1.90
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191755
(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191533
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191756
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]thiophene-2-carboxamide
CID 108562023
4-[(E)-2-phenylethenyl]sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191690
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[4-(benzenesulfonyl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 90589443
N-[4-[(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]propanamide
CID 121191744
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide (CID 121191681) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is Cc1noc(C)c1S(=O)(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
The InChIKey is XAVQNPQOUUMKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S3/c1-10-14(11(2)21-15-10)24(19,20)16-6-5-13(12-4-3-8-22-12)23(17,18)9-7-16/h3-4,8,13H,5-7,9H2,1-2H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide has a molecular weight of 390.51 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121191681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).