N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C19H18N4S2 — CID 8006782

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C19H18N4S2/c1-11(18-22-13-7-3-4-8-15(13)25-18)23(2)17-16-12-6-5-9-14(12)24-19(16)21-10-20-17/h3-4,7-8,10-11H,5-6,9H2,1-2H3/t11-/m0/s1
InChIKeyXUQBHIXSPYILOB-NSHDSACASA-N
MW366.52 g/mol
LogP4.99
Rot. Bonds3

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 8006782) has the molecular formula C19H18N4S2 and a molecular weight of 366.52 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID8006782
Molecular FormulaC19H18N4S2
Molecular Weight366.52 g/mol
Exact Mass366.10
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C19H18N4S2/c1-11(18-22-13-7-3-4-8-15(13)25-18)23(2)17-16-12-6-5-9-14(12)24-19(16)21-10-20-17/h3-4,7-8,10-11H,5-6,9H2,1-2H3/t11-/m0/s1
InChIKeyXUQBHIXSPYILOB-NSHDSACASA-N
XLogP4.99
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
10-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8784788
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
12-(1,3-benzothiazol-2-ylmethoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2705669
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997091
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 95335527
N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9113158
3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol
CID 133445867
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 51134825
6-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]pyridine-3-sulfonamide
CID 9030415

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 8006782) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is C[C@@H](c1nc2ccccc2s1)N(C)c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is XUQBHIXSPYILOB-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N4S2/c1-11(18-22-13-7-3-4-8-15(13)25-18)23(2)17-16-12-6-5-9-14(12)24-19(16)21-10-20-17/h3-4,7-8,10-11H,5-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 366.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 8006782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).