4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

C21H25NO2S3 — CID 78810036

IUPAC4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc(C2SCCCS2)cc1)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C21H25NO2S3/c23-20(16-6-8-17(9-7-16)21-26-12-3-13-27-21)22(14-18-4-1-10-24-18)15-19-5-2-11-25-19/h2,5-9,11,18,21H,1,3-4,10,12-15H2
InChIKeyKTAZAOLGVVZLAP-UHFFFAOYSA-N
MW419.64 g/mol
LogP5.44
Rot. Bonds6

About 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 78810036) has the molecular formula C21H25NO2S3 and a molecular weight of 419.64 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID78810036
Molecular FormulaC21H25NO2S3
Molecular Weight419.64 g/mol
Exact Mass419.10
IUPAC Name4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc(C2SCCCS2)cc1)N(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C21H25NO2S3/c23-20(16-6-8-17(9-7-16)21-26-12-3-13-27-21)22(14-18-4-1-10-24-18)15-19-5-2-11-25-19/h2,5-9,11,18,21H,1,3-4,10,12-15H2
InChIKeyKTAZAOLGVVZLAP-UHFFFAOYSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 95287975
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 55389257
3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
4-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55520684
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
3-iodo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389165
4-[methyl(propan-2-yl)sulfamoyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55507704
N-(oxolan-2-ylmethyl)-4-(2-oxopiperidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 134041333
N-(oxolan-2-ylmethyl)-4-(pyrazol-1-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 134051172
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 60953299
3-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 51981233

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (CID 78810036) is 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is O=C(c1ccc(C2SCCCS2)cc1)N(Cc1cccs1)CC1CCCO1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is KTAZAOLGVVZLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S3/c23-20(16-6-8-17(9-7-16)21-26-12-3-13-27-21)22(14-18-4-1-10-24-18)15-19-5-2-11-25-19/h2,5-9,11,18,21H,1,3-4,10,12-15H2.
What are the key properties of 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?
4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 419.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 78810036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).