N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

C20H25N3O4S — CID 42146599

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)CC1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)18(25)23-6-4-12(5-7-23)17(24)22-19-21-13-10-14-15(11-16(13)28-19)27-9-8-26-14/h10-12H,4-9H2,1-3H3,(H,21,22,24)
InChIKeyVROFNNFBJMKBEX-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.29
Rot. Bonds2

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide (PubChem CID 42146599) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
PubChem CID42146599
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)CC1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)18(25)23-6-4-12(5-7-23)17(24)22-19-21-13-10-14-15(11-16(13)28-19)27-9-8-26-14/h10-12H,4-9H2,1-3H3,(H,21,22,24)
InChIKeyVROFNNFBJMKBEX-UHFFFAOYSA-N
XLogP3.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide (CID 42146599) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide is CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)CC1.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
The InChIKey is VROFNNFBJMKBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)18(25)23-6-4-12(5-7-23)17(24)22-19-21-13-10-14-15(11-16(13)28-19)27-9-8-26-14/h10-12H,4-9H2,1-3H3,(H,21,22,24).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 42146599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).