N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

C16H15N3O3S — CID 2705719

IUPACN-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCC3)NCc1ccco1
InChIInChI=1S/C16H15N3O3S/c20-13(17-7-10-3-2-6-21-10)8-22-15-14-11-4-1-5-12(11)23-16(14)19-9-18-15/h2-3,6,9H,1,4-5,7-8H2,(H,17,20)
InChIKeyJIJWLSUISBUHII-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.47
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (PubChem CID 2705719) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
PubChem CID2705719
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCC3)NCc1ccco1
InChIInChI=1S/C16H15N3O3S/c20-13(17-7-10-3-2-6-21-10)8-22-15-14-11-4-1-5-12(11)23-16(14)19-9-18-15/h2-3,6,9H,1,4-5,7-8H2,(H,17,20)
InChIKeyJIJWLSUISBUHII-UHFFFAOYSA-N
XLogP2.47
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide with MolForge

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Related Compounds

N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 2451923
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
(2S)-N-(furan-2-ylmethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886364
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(furan-2-ylmethyl)acetamide
CID 2085084
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
CID 2705494
N-(furan-2-ylmethyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2792330
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (CID 2705719) is N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is O=C(COc1ncnc2sc3c(c12)CCC3)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The InChIKey is JIJWLSUISBUHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-13(17-7-10-3-2-6-21-10)8-22-15-14-11-4-1-5-12(11)23-16(14)19-9-18-15/h2-3,6,9H,1,4-5,7-8H2,(H,17,20).
What are the key properties of N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide has a molecular weight of 329.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is sourced from PubChem (CID 2705719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).