N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide

C24H26N4O5S2 — CID 16547321

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H26N4O5S2/c29-23(25-24-27-26-22(34-24)15-17-5-2-1-3-6-17)18-9-11-28(12-10-18)35(30,31)19-7-8-20-21(16-19)33-14-4-13-32-20/h1-3,5-8,16,18H,4,9-15H2,(H,25,27,29)
InChIKeyVFXNYRAMRZBPAW-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.33
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 16547321) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide
PubChem CID16547321
Molecular FormulaC24H26N4O5S2
Molecular Weight514.63 g/mol
Exact Mass514.13
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H26N4O5S2/c29-23(25-24-27-26-22(34-24)15-17-5-2-1-3-6-17)18-9-11-28(12-10-18)35(30,31)19-7-8-20-21(16-19)33-14-4-13-32-20/h1-3,5-8,16,18H,4,9-15H2,(H,25,27,29)
InChIKeyVFXNYRAMRZBPAW-UHFFFAOYSA-N
XLogP3.33
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.33
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide (CID 16547321) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide is O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is VFXNYRAMRZBPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c29-23(25-24-27-26-22(34-24)15-17-5-2-1-3-6-17)18-9-11-28(12-10-18)35(30,31)19-7-8-20-21(16-19)33-14-4-13-32-20/h1-3,5-8,16,18H,4,9-15H2,(H,25,27,29).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.33, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 16547321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).