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

C17H18N4OS — CID 30826162

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCOc1ncccc1CNc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C17H18N4OS/c1-2-22-16-11(5-4-8-18-16)9-19-15-14-12-6-3-7-13(12)23-17(14)21-10-20-15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20,21)
InChIKeyCUVWHIMDGDEBCK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.59
Rot. Bonds5

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

N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 30826162) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)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-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID30826162
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCOc1ncccc1CNc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C17H18N4OS/c1-2-22-16-11(5-4-8-18-16)9-19-15-14-12-6-3-7-13(12)23-17(14)21-10-20-15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20,21)
InChIKeyCUVWHIMDGDEBCK-UHFFFAOYSA-N
XLogP3.59
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2-ethoxy-3-pyridinyl)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

dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
CID 9025753
N-[(2-methoxy-3-pyridinyl)methyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826150
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55680635
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997122
N-[(2-ethoxy-3-pyridinyl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 133408919
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133414949
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133423010
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-pyridinyl)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-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 30826162) is N-[(2-ethoxy-3-pyridinyl)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-[(2-ethoxy-3-pyridinyl)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-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCOc1ncccc1CNc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is CUVWHIMDGDEBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-22-16-11(5-4-8-18-16)9-19-15-14-12-6-3-7-13(12)23-17(14)21-10-20-15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20,21).
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(2-ethoxy-3-pyridinyl)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 326.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)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 30826162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).