N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine

C22H19N3S — CID 142730540

IUPACN-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
SMILESc1ccc(CNc2nc3nc4c(c(-c5ccccc5)c3s2)CCC4)cc1
InChIInChI=1S/C22H19N3S/c1-3-8-15(9-4-1)14-23-22-25-21-20(26-22)19(16-10-5-2-6-11-16)17-12-7-13-18(17)24-21/h1-6,8-11H,7,12-14H2,(H,23,24,25)
InChIKeyXOENIVJRFMTEIU-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.46
Rot. Bonds4

About N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine

N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine (PubChem CID 142730540) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine.

Molecular Properties

Compound NameN-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
PubChem CID142730540
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC NameN-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
SMILESc1ccc(CNc2nc3nc4c(c(-c5ccccc5)c3s2)CCC4)cc1
InChIInChI=1S/C22H19N3S/c1-3-8-15(9-4-1)14-23-22-25-21-20(26-22)19(16-10-5-2-6-11-16)17-12-7-13-18(17)24-21/h1-6,8-11H,7,12-14H2,(H,23,24,25)
InChIKeyXOENIVJRFMTEIU-UHFFFAOYSA-N
XLogP5.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
CID 142730543
9-(4-methoxyphenyl)-N-propyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
CID 101494796
2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 139087167
N-benzyl-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2441520
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
2-[[2-(benzylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetic acid
CID 95926488
2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133472475
9-(4-methoxyphenyl)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinoline
CID 118467811
1-[2-(benzylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 130556955
N-benzyl-1-[2-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 101348393
N-benzyl-2-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 142797818
N-benzyl-7-fluoro-1,2,3,4-tetrahydroacridin-9-amine
CID 175457647

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The IUPAC name of N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine (CID 142730540) is N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine.
What is the SMILES notation for N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The canonical SMILES for N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine is c1ccc(CNc2nc3nc4c(c(-c5ccccc5)c3s2)CCC4)cc1.
What is the InChIKey of N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The InChIKey is XOENIVJRFMTEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-3-8-15(9-4-1)14-23-22-25-21-20(26-22)19(16-10-5-2-6-11-16)17-12-7-13-18(17)24-21/h1-6,8-11H,7,12-14H2,(H,23,24,25).
What are the key properties of N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine has a molecular weight of 357.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine is sourced from PubChem (CID 142730540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).