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

C15H12N4O3S — CID 22552430

IUPACN-(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
SMILESO=C(CSc1nncn2c1cc1occc12)NCc1ccco1
InChIInChI=1S/C15H12N4O3S/c20-14(16-7-10-2-1-4-21-10)8-23-15-12-6-13-11(3-5-22-13)19(12)9-17-18-15/h1-6,9H,7-8H2,(H,16,20)
InChIKeyOGQNPYAXQYLAFG-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 22552430) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID22552430
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC NameN-(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
SMILESO=C(CSc1nncn2c1cc1occc12)NCc1ccco1
InChIInChI=1S/C15H12N4O3S/c20-14(16-7-10-2-1-4-21-10)8-23-15-12-6-13-11(3-5-22-13)19(12)9-17-18-15/h1-6,9H,7-8H2,(H,16,20)
InChIKeyOGQNPYAXQYLAFG-UHFFFAOYSA-N
XLogP2.48
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-(4-chloro-2-fluorophenyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552458
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
2-[(3-amino-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43300547
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
N-(furan-2-ylmethyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955111
2-(3-aminophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 79133329
N-(furan-2-ylmethyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 4963019
N-(furan-2-ylmethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 31182177
N-(furan-2-ylmethyl)-4-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893626
N-(furan-2-ylmethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 3701880
N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062256

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nncn2c1cc1occc12)NCc1ccco1.
What is the InChIKey of 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?
The InChIKey is OGQNPYAXQYLAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-14(16-7-10-2-1-4-21-10)8-23-15-12-6-13-11(3-5-22-13)19(12)9-17-18-15/h1-6,9H,7-8H2,(H,16,20).
What are the key properties of 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?
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 has a molecular weight of 328.35 g/mol, XLogP of 2.48, 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-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 22552430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).