1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

C23H28N4O2S — CID 110141553

IUPAC1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCC(=O)N1[C@@H]2CN(C(=O)c3sc(-c4cccnc4)nc3C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C23H28N4O2S/c1-14-20(30-21(25-14)16-7-6-10-24-12-16)22(29)26-13-17-11-23(3)18(26)8-4-5-9-19(23)27(17)15(2)28/h6-7,10,12,17-19H,4-5,8-9,11,13H2,1-3H3/t17-,18+,19-,23+/m0/s1
InChIKeyGQAUORFSVYENQR-QPXQOZNCSA-N
MW424.57 g/mol
LogP3.91
Rot. Bonds2

About 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 110141553) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID110141553
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCC(=O)N1[C@@H]2CN(C(=O)c3sc(-c4cccnc4)nc3C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C23H28N4O2S/c1-14-20(30-21(25-14)16-7-6-10-24-12-16)22(29)26-13-17-11-23(3)18(26)8-4-5-9-19(23)27(17)15(2)28/h6-7,10,12,17-19H,4-5,8-9,11,13H2,1-3H3/t17-,18+,19-,23+/m0/s1
InChIKeyGQAUORFSVYENQR-QPXQOZNCSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-8a-methyl-5-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110141548
1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142252
1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141603
1-[(1S,4R,8S,9R)-11-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142041
1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110141991
1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140637
[(1S,4R,9S,10S)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 110141208
3,4-dihydro-1H-isoquinolin-2-yl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 30134172
[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 110141211
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 39080777
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 46971567
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 11428193

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (CID 110141553) is 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is CC(=O)N1[C@@H]2CN(C(=O)c3sc(-c4cccnc4)nc3C)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is GQAUORFSVYENQR-QPXQOZNCSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-20(30-21(25-14)16-7-6-10-24-12-16)22(29)26-13-17-11-23(3)18(26)8-4-5-9-19(23)27(17)15(2)28/h6-7,10,12,17-19H,4-5,8-9,11,13H2,1-3H3/t17-,18+,19-,23+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 424.57 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 110141553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).