N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide

C17H19NO2S2 — CID 112761172

IUPACN-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide
SMILESO=C(C1CSCCS1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C17H19NO2S2/c19-17(16-13-21-9-10-22-16)18(12-15-7-4-8-20-15)11-14-5-2-1-3-6-14/h1-8,16H,9-13H2
InChIKeyYAEJNMNOGDUQJV-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.66
Rot. Bonds5

About N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide

N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide (PubChem CID 112761172) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide
PubChem CID112761172
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide
SMILESO=C(C1CSCCS1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C17H19NO2S2/c19-17(16-13-21-9-10-22-16)18(12-15-7-4-8-20-15)11-14-5-2-1-3-6-14/h1-8,16H,9-13H2
InChIKeyYAEJNMNOGDUQJV-UHFFFAOYSA-N
XLogP3.66
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-N-benzyl-N-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 94823542
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137
N-benzyl-N-(furan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 3873675
N-benzyl-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18830920
cis-(1S,3R)-N-benzyl-3-(dimethylamino)-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 124738294
2-(1,4-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 75387877
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1058293
2-[acetyl(cyclopropyl)amino]-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 4281415
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 3473537
(1R,2S,4S)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98288464
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide (CID 112761172) is N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide is O=C(C1CSCCS1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide?
The InChIKey is YAEJNMNOGDUQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c19-17(16-13-21-9-10-22-16)18(12-15-7-4-8-20-15)11-14-5-2-1-3-6-14/h1-8,16H,9-13H2.
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide?
N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 112761172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).