N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

C16H14N4O3S — CID 6623947

IUPACN-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCc1cc2c(cc3c(SCC(=O)NCc4ccco4)nncn32)o1
InChIInChI=1S/C16H14N4O3S/c1-10-5-12-14(23-10)6-13-16(19-18-9-20(12)13)24-8-15(21)17-7-11-3-2-4-22-11/h2-6,9H,7-8H2,1H3,(H,17,21)
InChIKeyNWQLVWHWJOHWMD-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.79
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (PubChem CID 6623947) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
PubChem CID6623947
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCc1cc2c(cc3c(SCC(=O)NCc4ccco4)nncn32)o1
InChIInChI=1S/C16H14N4O3S/c1-10-5-12-14(23-10)6-13-16(19-18-9-20(12)13)24-8-15(21)17-7-11-3-2-4-22-11/h2-6,9H,7-8H2,1H3,(H,17,21)
InChIKeyNWQLVWHWJOHWMD-UHFFFAOYSA-N
XLogP2.79
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552430
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
N-(furan-2-ylmethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 31182177
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
N-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682738
N-(furan-2-ylmethyl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 3682802
N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955111
2-[(3-amino-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43300547
N-(furan-2-ylmethyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082694
N-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509333
N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062256
N-(furan-2-ylmethylcarbamoyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468533

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (CID 6623947) is N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is Cc1cc2c(cc3c(SCC(=O)NCc4ccco4)nncn32)o1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The InChIKey is NWQLVWHWJOHWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-10-5-12-14(23-10)6-13-16(19-18-9-20(12)13)24-8-15(21)17-7-11-3-2-4-22-11/h2-6,9H,7-8H2,1H3,(H,17,21).
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide has a molecular weight of 342.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is sourced from PubChem (CID 6623947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).