N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

C14H16N4O2S — CID 126468463

IUPACN,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCN(CC)C(=O)Cn1ncn2c(cc3ccsc32)c1=O
InChIInChI=1S/C14H16N4O2S/c1-3-16(4-2)12(19)8-18-13(20)11-7-10-5-6-21-14(10)17(11)9-15-18/h5-7,9H,3-4,8H2,1-2H3
InChIKeyNLRVVPHXEAHPMW-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.58
Rot. Bonds4

About N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (PubChem CID 126468463) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
PubChem CID126468463
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCN(CC)C(=O)Cn1ncn2c(cc3ccsc32)c1=O
InChIInChI=1S/C14H16N4O2S/c1-3-16(4-2)12(19)8-18-13(20)11-7-10-5-6-21-14(10)17(11)9-15-18/h5-7,9H,3-4,8H2,1-2H3
InChIKeyNLRVVPHXEAHPMW-UHFFFAOYSA-N
XLogP1.58
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide with MolForge

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 95797919
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16671898
N-[2-(diethylamino)ethyl]-N-ethyl-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95797318
ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
CID 169150019
N,N-diethyl-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16674520
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
CID 16669926
3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
CID 16671920
methyl 2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 163846216
N,N-diethyl-4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 6620189
2-(3-amino-6-oxopyridazin-1-yl)-N,N-diethylacetamide
CID 116788262
N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670005
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (CID 126468463) is N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is CCN(CC)C(=O)Cn1ncn2c(cc3ccsc32)c1=O.
What is the InChIKey of N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The InChIKey is NLRVVPHXEAHPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-16(4-2)12(19)8-18-13(20)11-7-10-5-6-21-14(10)17(11)9-15-18/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide has a molecular weight of 304.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 126468463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).