N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide

C19H21N5O4S — CID 53199227

IUPACN-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
SMILESCC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)NCc3ccco3)nc12
InChIInChI=1S/C19H21N5O4S/c1-12(2)5-7-22-17(26)16-14(6-9-29-16)24-18(22)21-23(19(24)27)11-15(25)20-10-13-4-3-8-28-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,20,25)
InChIKeyIOBCPHKHSTXFKY-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.83
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide

N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (PubChem CID 53199227) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
PubChem CID53199227
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC NameN-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
SMILESCC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)NCc3ccco3)nc12
InChIInChI=1S/C19H21N5O4S/c1-12(2)5-7-22-17(26)16-14(6-9-29-16)24-18(22)21-23(19(24)27)11-15(25)20-10-13-4-3-8-28-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,20,25)
InChIKeyIOBCPHKHSTXFKY-UHFFFAOYSA-N
XLogP1.83
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide with MolForge

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Related Compounds

2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide
CID 53199588
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
CID 53199261
N-[(2S)-butan-2-yl]-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113563
N-(2-fluorophenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199278
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53043363
N-(2-fluorophenyl)-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199595
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
N-(4-butylphenyl)-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199614
N-(furan-2-ylmethyl)-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246486
N-tert-butyl-2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199516

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide (CID 53199227) is N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is CC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)NCc3ccco3)nc12.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?
The InChIKey is IOBCPHKHSTXFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12(2)5-7-22-17(26)16-14(6-9-29-16)24-18(22)21-23(19(24)27)11-15(25)20-10-13-4-3-8-28-13/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,20,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide?
N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide is sourced from PubChem (CID 53199227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).