5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

C32H36N2O2S — CID 21045815

IUPAC5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(Cc3cccnc3)Cc3ccsc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H36N2O2S/c1-22-15-27-28(32(4,5)12-11-31(27,2)3)17-25(22)16-26-8-9-29(36-26)30(35)34(20-24-10-14-37-21-24)19-23-7-6-13-33-18-23/h6-10,13-15,17-18,21H,11-12,16,19-20H2,1-5H3
InChIKeyKJJHZBCWCZBRBZ-UHFFFAOYSA-N
MW512.72 g/mol
LogP7.83
Rot. Bonds7

About 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide (PubChem CID 21045815) has the molecular formula C32H36N2O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
PubChem CID21045815
Molecular FormulaC32H36N2O2S
Molecular Weight512.72 g/mol
Exact Mass512.25
IUPAC Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(Cc3cccnc3)Cc3ccsc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H36N2O2S/c1-22-15-27-28(32(4,5)12-11-31(27,2)3)17-25(22)16-26-8-9-29(36-26)30(35)34(20-24-10-14-37-21-24)19-23-7-6-13-33-18-23/h6-10,13-15,17-18,21H,11-12,16,19-20H2,1-5H3
InChIKeyKJJHZBCWCZBRBZ-UHFFFAOYSA-N
XLogP7.83
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide with MolForge

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Related Compounds

4-[1-(5-{[(2-Methylbenzyl)thio]methyl}-2-furoyl)piperidin-4-yl]pyridine
CID 22585660
3-Methyl-N-(3-{[(3-pyridinylmethyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-YL)-1-benzofuran-2-carboxamide
CID 1277980
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045816
N-[(2-fluorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 21047348
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
CID 25805939
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
CID 25805943
5-(4-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 55983228
7-fluoro-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 168043725
3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1248217
3,5-dimethyl-N-(3-((pyridin-3-ylmethyl)carbamoyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)benzofuran-2-carboxamide
CID 1304669
5-[4-hydroxy-1-(3-thienylmethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)-1-benzofuran-2-carboxamide
CID 26340490
N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-5-[(methylthio)methyl]-2-furamide
CID 50956678

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide (CID 21045815) is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)N(Cc3cccnc3)Cc3ccsc3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
The InChIKey is KJJHZBCWCZBRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2S/c1-22-15-27-28(32(4,5)12-11-31(27,2)3)17-25(22)16-26-8-9-29(36-26)30(35)34(20-24-10-14-37-21-24)19-23-7-6-13-33-18-23/h6-10,13-15,17-18,21H,11-12,16,19-20H2,1-5H3.
What are the key properties of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide?
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide has a molecular weight of 512.72 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 21045815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).