(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone

C21H26N2O5S3 — CID 121191456

IUPAC(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C21H26N2O5S3/c24-21(22-13-10-20(19-5-4-15-29-19)30(25,26)16-14-22)17-6-8-18(9-7-17)31(27,28)23-11-2-1-3-12-23/h4-9,15,20H,1-3,10-14,16H2
InChIKeyQDXIGHLHLYOKSV-UHFFFAOYSA-N
MW482.65 g/mol
LogP2.92
Rot. Bonds4

About (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone

(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 121191456) has the molecular formula C21H26N2O5S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID121191456
Molecular FormulaC21H26N2O5S3
Molecular Weight482.65 g/mol
Exact Mass482.10
IUPAC Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C21H26N2O5S3/c24-21(22-13-10-20(19-5-4-15-29-19)30(25,26)16-14-22)17-6-8-18(9-7-17)31(27,28)23-11-2-1-3-12-23/h4-9,15,20H,1-3,10-14,16H2
InChIKeyQDXIGHLHLYOKSV-UHFFFAOYSA-N
XLogP2.92
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(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)-(3-nitrophenyl)methanone
CID 121191408
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191329
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191611
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 121191456) is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is QDXIGHLHLYOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S3/c24-21(22-13-10-20(19-5-4-15-29-19)30(25,26)16-14-22)17-6-8-18(9-7-17)31(27,28)23-11-2-1-3-12-23/h4-9,15,20H,1-3,10-14,16H2.
What are the key properties of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 482.65 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 121191456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).