[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone

C21H26N4OS — CID 110140441

IUPAC[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone
SMILESCc1ncsc1-c1ccc(C(=O)N2[C@@H]3CN[C@@H]4CCCC[C@H]2[C@]4(C)C3)cn1
InChIInChI=1S/C21H26N4OS/c1-13-19(27-12-24-13)16-8-7-14(10-22-16)20(26)25-15-9-21(2)17(23-11-15)5-3-4-6-18(21)25/h7-8,10,12,15,17-18,23H,3-6,9,11H2,1-2H3/t15-,17+,18-,21+/m0/s1
InChIKeyOYCRLLZYQDNLJG-CQSHLORDSA-N
MW382.53 g/mol
LogP3.65
Rot. Bonds2

About [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone

[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone (PubChem CID 110140441) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone
PubChem CID110140441
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone
SMILESCc1ncsc1-c1ccc(C(=O)N2[C@@H]3CN[C@@H]4CCCC[C@H]2[C@]4(C)C3)cn1
InChIInChI=1S/C21H26N4OS/c1-13-19(27-12-24-13)16-8-7-14(10-22-16)20(26)25-15-9-21(2)17(23-11-15)5-3-4-6-18(21)25/h7-8,10,12,15,17-18,23H,3-6,9,11H2,1-2H3/t15-,17+,18-,21+/m0/s1
InChIKeyOYCRLLZYQDNLJG-CQSHLORDSA-N
XLogP3.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171687422
6-(4-methyl-1,3-thiazol-5-yl)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 110111087
[(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 124978352
(1S,4R,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110134554
[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 144814731
1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142259
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 144814615
[6-(8-azabicyclo[3.2.1]octane-8-carbonyl)-3-pyridinyl]-(8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 127433450
[(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
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140407
1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 110111119
1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-2,6-dimethylpiperidin-4-one
CID 134134519

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone?
The IUPAC name of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone (CID 110140441) is [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone is Cc1ncsc1-c1ccc(C(=O)N2[C@@H]3CN[C@@H]4CCCC[C@H]2[C@]4(C)C3)cn1.
What is the InChIKey of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone?
The InChIKey is OYCRLLZYQDNLJG-CQSHLORDSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-19(27-12-24-13)16-8-7-14(10-22-16)20(26)25-15-9-21(2)17(23-11-15)5-3-4-6-18(21)25/h7-8,10,12,15,17-18,23H,3-6,9,11H2,1-2H3/t15-,17+,18-,21+/m0/s1.
What are the key properties of [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone?
[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone has a molecular weight of 382.53 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 110140441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).