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

C19H27N5O2S — CID 95797318

IUPACN-[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
SMILESCCN(CC)CCN(CC)C(=O)Cn1nc(C)n2c(cc3sccc32)c1=O
InChIInChI=1S/C19H27N5O2S/c1-5-21(6-2)9-10-22(7-3)18(25)13-23-19(26)16-12-17-15(8-11-27-17)24(16)14(4)20-23/h8,11-12H,5-7,9-10,13H2,1-4H3
InChIKeyLTQQSTOCCLACBI-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.21
Rot. Bonds8

About 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

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 (PubChem CID 95797318) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID95797318
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-[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
SMILESCCN(CC)CCN(CC)C(=O)Cn1nc(C)n2c(cc3sccc32)c1=O
InChIInChI=1S/C19H27N5O2S/c1-5-21(6-2)9-10-22(7-3)18(25)13-23-19(26)16-12-17-15(8-11-27-17)24(16)14(4)20-23/h8,11-12H,5-7,9-10,13H2,1-4H3
InChIKeyLTQQSTOCCLACBI-UHFFFAOYSA-N
XLogP2.21
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCN(CC)C(=O)Cn1nc(C)n2c(cc3sccc32)c1=O.
What is the InChIKey of 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?
The InChIKey is LTQQSTOCCLACBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-5-21(6-2)9-10-22(7-3)18(25)13-23-19(26)16-12-17-15(8-11-27-17)24(16)14(4)20-23/h8,11-12H,5-7,9-10,13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 389.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).