N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

C14H18N6OS — CID 21083908

IUPACN,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
SMILESCCN(CC)C(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C14H18N6OS/c1-5-20(6-2)14(21)13-17-9-10-8(16-7-19(10)4)11(15-3)18-12(9)22-13/h7H,5-6H2,1-4H3,(H,15,18)
InChIKeyYIZAOVGOIIYCJC-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.10
Rot. Bonds4

About N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (PubChem CID 21083908) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
PubChem CID21083908
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC NameN,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
SMILESCCN(CC)C(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C14H18N6OS/c1-5-20(6-2)14(21)13-17-9-10-8(16-7-19(10)4)11(15-3)18-12(9)22-13/h7H,5-6H2,1-4H3,(H,15,18)
InChIKeyYIZAOVGOIIYCJC-UHFFFAOYSA-N
XLogP2.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The IUPAC name of N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (CID 21083908) is N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.
What is the SMILES notation for N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The canonical SMILES for N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is CCN(CC)C(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1.
What is the InChIKey of N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The InChIKey is YIZAOVGOIIYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-5-20(6-2)14(21)13-17-9-10-8(16-7-19(10)4)11(15-3)18-12(9)22-13/h7H,5-6H2,1-4H3,(H,15,18).
What are the key properties of N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide has a molecular weight of 318.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is sourced from PubChem (CID 21083908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).