N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

C21H17N5O3S2 — CID 50785036

IUPACN-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)NCc1ccccc1
InChIInChI=1S/C21H17N5O3S2/c27-17(22-11-14-5-2-1-3-6-14)13-31-21-24-23-20-25(12-15-7-4-9-29-15)19(28)18-16(26(20)21)8-10-30-18/h1-10H,11-13H2,(H,22,27)
InChIKeyOUXFNFXCJMCLDJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.16
Rot. Bonds7

About N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (PubChem CID 50785036) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
PubChem CID50785036
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC NameN-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)NCc1ccccc1
InChIInChI=1S/C21H17N5O3S2/c27-17(22-11-14-5-2-1-3-6-14)13-31-21-24-23-20-25(12-15-7-4-9-29-15)19(28)18-16(26(20)21)8-10-30-18/h1-10H,11-13H2,(H,22,27)
InChIKeyOUXFNFXCJMCLDJ-UHFFFAOYSA-N
XLogP3.16
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50784950
N-(3-fluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785119
N-(4-butylphenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50784960
2-[(8-benzyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 50785109
N-[(4-chlorophenyl)methyl]-2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785864
2-[(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 18525646
2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 93072018
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2490048
N-benzyl-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688455
N-(2-ethylphenyl)-2-[[7-oxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785167
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650299

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (CID 50785036) is N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The InChIKey is OUXFNFXCJMCLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c27-17(22-11-14-5-2-1-3-6-14)13-31-21-24-23-20-25(12-15-7-4-9-29-15)19(28)18-16(26(20)21)8-10-30-18/h1-10H,11-13H2,(H,22,27).
What are the key properties of N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide has a molecular weight of 451.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is sourced from PubChem (CID 50785036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).