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

C21H21N5S — CID 133324438

IUPACN-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(Cc1nccn1Cc1ccccc1)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C21H21N5S/c1-25(13-18-22-10-11-26(18)12-15-6-3-2-4-7-15)20-19-16-8-5-9-17(16)27-21(19)24-14-23-20/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3
InChIKeyNMPCATHPIXGFCD-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.06
Rot. Bonds5

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

N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 133324438) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[(1-benzylimidazol-2-yl)methyl]-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-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID133324438
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC NameN-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(Cc1nccn1Cc1ccccc1)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C21H21N5S/c1-25(13-18-22-10-11-26(18)12-15-6-3-2-4-7-15)20-19-16-8-5-9-17(16)27-21(19)24-14-23-20/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3
InChIKeyNMPCATHPIXGFCD-UHFFFAOYSA-N
XLogP4.06
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
N-[(1-benzylimidazol-2-yl)methyl]-3-bromo-N,1-dimethylpyrazolo[5,4-d]pyrimidin-4-amine
CID 133324480
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,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-[(1-benzylimidazol-2-yl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 133403457
N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 86902703
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
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-methyl-4-[methyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butanamide
CID 91646190
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylimidazol-2-yl)methyl]-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-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 133324438) is N-[(1-benzylimidazol-2-yl)methyl]-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-[(1-benzylimidazol-2-yl)methyl]-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-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CN(Cc1nccn1Cc1ccccc1)c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-[(1-benzylimidazol-2-yl)methyl]-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 NMPCATHPIXGFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-25(13-18-22-10-11-26(18)12-15-6-3-2-4-7-15)20-19-16-8-5-9-17(16)27-21(19)24-14-23-20/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3.
What are the key properties of N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(1-benzylimidazol-2-yl)methyl]-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 375.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylimidazol-2-yl)methyl]-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 133324438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).