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

C19H28N4O2S — CID 110142041

IUPAC1-[(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
SMILESCCNc1nc(C)c(C(=O)N2[C@@H]3CN(C(C)=O)[C@@H]4CCC[C@H]2[C@]4(C)C3)s1
InChIInChI=1S/C19H28N4O2S/c1-5-20-18-21-11(2)16(26-18)17(25)23-13-9-19(4)14(7-6-8-15(19)23)22(10-13)12(3)24/h13-15H,5-10H2,1-4H3,(H,20,21)/t13-,14+,15-,19+/m0/s1
InChIKeyJAIAKXSQISPGMO-QCUYGVNKSA-N
MW376.53 g/mol
LogP2.89
Rot. Bonds3

About 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

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 (PubChem CID 110142041) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110142041
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-[(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
SMILESCCNc1nc(C)c(C(=O)N2[C@@H]3CN(C(C)=O)[C@@H]4CCC[C@H]2[C@]4(C)C3)s1
InChIInChI=1S/C19H28N4O2S/c1-5-20-18-21-11(2)16(26-18)17(25)23-13-9-19(4)14(7-6-8-15(19)23)22(10-13)12(3)24/h13-15H,5-10H2,1-4H3,(H,20,21)/t13-,14+,15-,19+/m0/s1
InChIKeyJAIAKXSQISPGMO-QCUYGVNKSA-N
XLogP2.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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)-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
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)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140637
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone
CID 110142166
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72856450
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
(3R)-8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97137582
1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 110141825
4-amino-N-(cyclobutylmethyl)-2-(ethylamino)-N-methyl-1,3-thiazole-5-carboxamide
CID 116665637
2-(ethylamino)-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-5-carboxamide
CID 90648353
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 92592729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1nc(C)c(C(=O)N2[C@@H]3CN(C(C)=O)[C@@H]4CCC[C@H]2[C@]4(C)C3)s1.
What is the InChIKey of 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?
The InChIKey is JAIAKXSQISPGMO-QCUYGVNKSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-5-20-18-21-11(2)16(26-18)17(25)23-13-9-19(4)14(7-6-8-15(19)23)22(10-13)12(3)24/h13-15H,5-10H2,1-4H3,(H,20,21)/t13-,14+,15-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 376.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110142041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).