[(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone

C24H30N6O3S2 — CID 144814433

IUPAC[(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3C4CC[C@@H]3CC(OCCN)C4)cn2)n1
InChIInChI=1S/C24H30N6O3S2/c1-13-21(35-22(27-13)14(2)31)19-12-34-24(28-19)29-20-6-3-15(11-26-20)23(32)30-16-4-5-17(30)10-18(9-16)33-8-7-25/h3,6,11-12,14,16-18,31H,4-5,7-10,25H2,1-2H3,(H,26,28,29)/t14?,16-,17?,18?/m1/s1
InChIKeyYFQGNFMZOICXFN-IBZCDOPMSA-N
MW514.68 g/mol
LogP3.88
Rot. Bonds8

About [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone

[(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 144814433) has the molecular formula C24H30N6O3S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
PubChem CID144814433
Molecular FormulaC24H30N6O3S2
Molecular Weight514.68 g/mol
Exact Mass514.18
IUPAC Name[(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3C4CC[C@@H]3CC(OCCN)C4)cn2)n1
InChIInChI=1S/C24H30N6O3S2/c1-13-21(35-22(27-13)14(2)31)19-12-34-24(28-19)29-20-6-3-15(11-26-20)23(32)30-16-4-5-17(30)10-18(9-16)33-8-7-25/h3,6,11-12,14,16-18,31H,4-5,7-10,25H2,1-2H3,(H,26,28,29)/t14?,16-,17?,18?/m1/s1
InChIKeyYFQGNFMZOICXFN-IBZCDOPMSA-N
XLogP3.88
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone with MolForge

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Related Compounds

(1S,5R)-8-[6-[[4-[2-[(1S)-1-hydroxyethyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 121476968
[(1S,5R)-3-amino-9-azabicyclo[3.3.1]nonan-9-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 144814588
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-(3-propyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 130236059
[(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
[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
(1S,5R)-8-[6-[[4-[2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
CID 144814761
[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone
CID 144814679
9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 134134782
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
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-(4-hydroxypiperidine-1-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 144814489
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 171369497
4-methylidenepiperidine-1-carbaldehyde;1-[4-methyl-5-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethanol
CID 144814345

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone (CID 144814433) is [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone is Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3C4CC[C@@H]3CC(OCCN)C4)cn2)n1.
What is the InChIKey of [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is YFQGNFMZOICXFN-IBZCDOPMSA-N. The full InChI is InChI=1S/C24H30N6O3S2/c1-13-21(35-22(27-13)14(2)31)19-12-34-24(28-19)29-20-6-3-15(11-26-20)23(32)30-16-4-5-17(30)10-18(9-16)33-8-7-25/h3,6,11-12,14,16-18,31H,4-5,7-10,25H2,1-2H3,(H,26,28,29)/t14?,16-,17?,18?/m1/s1.
What are the key properties of [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?
[(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 514.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(2-aminoethoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 144814433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).