methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C23H26N6O3S2 — CID 134156905

IUPACmethyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)N1CC2CCCC(C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1
InChIInChI=1S/C23H26N6O3S2/c1-13-20(34-14(2)25-13)18-12-33-22(26-18)27-19-8-7-15(9-24-19)21(30)29-16-5-4-6-17(29)11-28(10-16)23(31)32-3/h7-9,12,16-17H,4-6,10-11H2,1-3H3,(H,24,26,27)
InChIKeyROKHRWDNJQWXIJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.47
Rot. Bonds4

About methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 134156905) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID134156905
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Namemethyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)N1CC2CCCC(C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1
InChIInChI=1S/C23H26N6O3S2/c1-13-20(34-14(2)25-13)18-12-33-22(26-18)27-19-8-7-15(9-24-19)21(30)29-16-5-4-6-17(29)11-28(10-16)23(31)32-3/h7-9,12,16-17H,4-6,10-11H2,1-3H3,(H,24,26,27)
InChIKeyROKHRWDNJQWXIJ-UHFFFAOYSA-N
XLogP4.47
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide
CID 15980109
5-(2-{[4-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)-N-(2-aminoethyl)nicotinamide
CID 15979751
N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15979868
N-(2-aminoethyl)-5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15979870
N-[2-(methylamino)ethyl]-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980347
N-(2-aminoethyl)-5-[2-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980349
N-(2-aminoethyl)-5-[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 57867446
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(3R)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 137654148
[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 137660008
[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 132569635
CID 134137835
CID 134137835
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 134142854

Frequently Asked Questions

What is the IUPAC name of methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 134156905) is methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is COC(=O)N1CC2CCCC(C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1.
What is the InChIKey of methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ROKHRWDNJQWXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-13-20(34-14(2)25-13)18-12-33-22(26-18)27-19-8-7-15(9-24-19)21(30)29-16-5-4-6-17(29)11-28(10-16)23(31)32-3/h7-9,12,16-17H,4-6,10-11H2,1-3H3,(H,24,26,27).
What are the key properties of methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 134156905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).