5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C22H28N4S — CID 42803178

IUPAC5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCN1CCc2c(sc3nc(Cc4ccccc4)nc(N(CC)CC)c23)C1
InChIInChI=1S/C22H28N4S/c1-4-25-13-12-17-18(15-25)27-22-20(17)21(26(5-2)6-3)23-19(24-22)14-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3
InChIKeyYVZVAHDUKRBZMX-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.51
Rot. Bonds6

About 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 42803178) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID42803178
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCN1CCc2c(sc3nc(Cc4ccccc4)nc(N(CC)CC)c23)C1
InChIInChI=1S/C22H28N4S/c1-4-25-13-12-17-18(15-25)27-22-20(17)21(26(5-2)6-3)23-19(24-22)14-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3
InChIKeyYVZVAHDUKRBZMX-UHFFFAOYSA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965977
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 42800256
4-benzyl-13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4896920
4,13-dibenzyl-7-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892469
2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 58727559
5-(dimethylamino)-11-ethyl-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11659164
2-benzyl-N,N-diethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965023
11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11681662
3-amino-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 793041
[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42800168
4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020981

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 42803178) is 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCN1CCc2c(sc3nc(Cc4ccccc4)nc(N(CC)CC)c23)C1.
What is the InChIKey of 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is YVZVAHDUKRBZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-4-25-13-12-17-18(15-25)27-22-20(17)21(26(5-2)6-3)23-19(24-22)14-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3.
What are the key properties of 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 380.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 42803178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).