(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone

C21H30N2O3S — CID 10340371

IUPAC(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)C2(N)CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C21H30N2O3S/c1-16-4-3-5-17(2)19(16)7-6-18-8-12-23(13-9-18)20(24)21(22)10-14-27(25,26)15-11-21/h3-7,18H,8-15,22H2,1-2H3/b7-6+
InChIKeyKGCNQPLGBPDBBZ-VOTSOKGWSA-N
MW390.55 g/mol
LogP2.46
Rot. Bonds3

About (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone

(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone (PubChem CID 10340371) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone
PubChem CID10340371
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)C2(N)CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C21H30N2O3S/c1-16-4-3-5-17(2)19(16)7-6-18-8-12-23(13-9-18)20(24)21(22)10-14-27(25,26)15-11-21/h3-7,18H,8-15,22H2,1-2H3/b7-6+
InChIKeyKGCNQPLGBPDBBZ-VOTSOKGWSA-N
XLogP2.46
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone?
The IUPAC name of (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone (CID 10340371) is (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone is Cc1cccc(C)c1/C=C/C1CCN(C(=O)C2(N)CCS(=O)(=O)CC2)CC1.
What is the InChIKey of (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone?
The InChIKey is KGCNQPLGBPDBBZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-16-4-3-5-17(2)19(16)7-6-18-8-12-23(13-9-18)20(24)21(22)10-14-27(25,26)15-11-21/h3-7,18H,8-15,22H2,1-2H3/b7-6+.
What are the key properties of (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone?
(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone has a molecular weight of 390.55 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10340371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).