4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide

C22H22N2O2S2 — CID 78843585

IUPAC4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(C2SCCCS2)cc1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C22H22N2O2S2/c25-21(18-6-8-19(9-7-18)22-27-12-3-13-28-22)24(16-20-5-2-11-26-20)15-17-4-1-10-23-14-17/h1-2,4-11,14,22H,3,12-13,15-16H2
InChIKeyCJMZOYAZTUKHCM-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.39
Rot. Bonds6

About 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide

4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 78843585) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID78843585
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(C2SCCCS2)cc1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C22H22N2O2S2/c25-21(18-6-8-19(9-7-18)22-27-12-3-13-28-22)24(16-20-5-2-11-26-20)15-17-4-1-10-23-14-17/h1-2,4-11,14,22H,3,12-13,15-16H2
InChIKeyCJMZOYAZTUKHCM-UHFFFAOYSA-N
XLogP5.39
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-4-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 78843578
2-(1,4-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 75387877
5,6-dichloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 52558245
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99181571
4-(benzimidazol-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 112812157
N-(furan-2-ylmethyl)-4,5-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78843575
2-(furan-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 99186712
N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112812140
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 25479546
(1R,2S,4S)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98288464
N-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 99181625
methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 76857234

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide (CID 78843585) is 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccc(C2SCCCS2)cc1)N(Cc1cccnc1)Cc1ccco1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is CJMZOYAZTUKHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c25-21(18-6-8-19(9-7-18)22-27-12-3-13-28-22)24(16-20-5-2-11-26-20)15-17-4-1-10-23-14-17/h1-2,4-11,14,22H,3,12-13,15-16H2.
What are the key properties of 4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide?
4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 410.56 g/mol, XLogP of 5.39, 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-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 78843585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).