(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N4OS2 — CID 176504863

IUPAC(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1ccsc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nccs2)C1
InChIInChI=1S/C21H24N4OS2/c1-23(9-15-4-6-27-14-15)12-17-2-3-19-18-8-16(11-25(19)20(17)26)10-24(13-18)21-22-5-7-28-21/h2-7,14,16,18H,8-13H2,1H3/t16-,18+/m0/s1
InChIKeyNVHQDUKDCNWMTL-FUHWJXTLSA-N
MW412.58 g/mol
LogP3.62
Rot. Bonds5

About (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176504863) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176504863
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1ccsc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nccs2)C1
InChIInChI=1S/C21H24N4OS2/c1-23(9-15-4-6-27-14-15)12-17-2-3-19-18-8-16(11-25(19)20(17)26)10-24(13-18)21-22-5-7-28-21/h2-7,14,16,18H,8-13H2,1H3/t16-,18+/m0/s1
InChIKeyNVHQDUKDCNWMTL-FUHWJXTLSA-N
XLogP3.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506615
(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506536
(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502019
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176503707
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643197
(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670145
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159
2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 175643582
(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645781
(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504694
(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641612
(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506718

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176504863) is (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1ccsc1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nccs2)C1.
What is the InChIKey of (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NVHQDUKDCNWMTL-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-23(9-15-4-6-27-14-15)12-17-2-3-19-18-8-16(11-25(19)20(17)26)10-24(13-18)21-22-5-7-28-21/h2-7,14,16,18H,8-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 412.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176504863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).