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

C18H22N4O5S — CID 5307992

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C18H22N4O5S/c23-18(20-8-14-11-26-15-5-1-2-6-16(15)27-14)13-4-3-7-22(10-13)28(24,25)17-9-19-12-21-17/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,19,21)(H,20,23)
InChIKeyQDFNAAKADHGDMF-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.77
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5307992) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5307992
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C18H22N4O5S/c23-18(20-8-14-11-26-15-5-1-2-6-16(15)27-14)13-4-3-7-22(10-13)28(24,25)17-9-19-12-21-17/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,19,21)(H,20,23)
InChIKeyQDFNAAKADHGDMF-UHFFFAOYSA-N
XLogP0.77
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.77
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-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5307992) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is QDFNAAKADHGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c23-18(20-8-14-11-26-15-5-1-2-6-16(15)27-14)13-4-3-7-22(10-13)28(24,25)17-9-19-12-21-17/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2,(H,19,21)(H,20,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 0.77, 5 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-3-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5307992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).