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

C23H24N4O5S2 — CID 16547308

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H24N4O5S2/c28-22(24-23-26-25-21(33-23)14-16-4-2-1-3-5-16)17-8-10-27(11-9-17)34(29,30)18-6-7-19-20(15-18)32-13-12-31-19/h1-7,15,17H,8-14H2,(H,24,26,28)
InChIKeyCXNLVUAXVLEFPP-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.94
Rot. Bonds6

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 16547308) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
PubChem CID16547308
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H24N4O5S2/c28-22(24-23-26-25-21(33-23)14-16-4-2-1-3-5-16)17-8-10-27(11-9-17)34(29,30)18-6-7-19-20(15-18)32-13-12-31-19/h1-7,15,17H,8-14H2,(H,24,26,28)
InChIKeyCXNLVUAXVLEFPP-UHFFFAOYSA-N
XLogP2.94
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 16547308) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is CXNLVUAXVLEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c28-22(24-23-26-25-21(33-23)14-16-4-2-1-3-5-16)17-8-10-27(11-9-17)34(29,30)18-6-7-19-20(15-18)32-13-12-31-19/h1-7,15,17H,8-14H2,(H,24,26,28).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 16547308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).