N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

C17H20N4O5S — CID 5308794

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C17H20N4O5S/c22-17(20-13-3-4-14-15(8-13)26-7-6-25-14)12-2-1-5-21(10-12)27(23,24)16-9-18-11-19-16/h3-4,8-9,11-12H,1-2,5-7,10H2,(H,18,19)(H,20,22)
InChIKeyXKQRXUJNKWDGMZ-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.22
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5308794) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5308794
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C17H20N4O5S/c22-17(20-13-3-4-14-15(8-13)26-7-6-25-14)12-2-1-5-21(10-12)27(23,24)16-9-18-11-19-16/h3-4,8-9,11-12H,1-2,5-7,10H2,(H,18,19)(H,20,22)
InChIKeyXKQRXUJNKWDGMZ-UHFFFAOYSA-N
XLogP1.22
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5308794) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is XKQRXUJNKWDGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c22-17(20-13-3-4-14-15(8-13)26-7-6-25-14)12-2-1-5-21(10-12)27(23,24)16-9-18-11-19-16/h3-4,8-9,11-12H,1-2,5-7,10H2,(H,18,19)(H,20,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5308794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).