[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H23N5O2S2 — CID 134133949

IUPAC[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(O)C5)cn3)n2)s1
InChIInChI=1S/C21H23N5O2S2/c1-11-19(30-12(2)23-11)17-10-29-21(24-17)25-18-6-3-13(9-22-18)20(28)26-14-4-5-15(26)8-16(27)7-14/h3,6,9-10,14-16,27H,4-5,7-8H2,1-2H3,(H,22,24,25)/t14-,15+,16?
InChIKeyOEASAIXFTZKTEW-XYPWUTKMSA-N
MW441.58 g/mol
LogP4.15
Rot. Bonds4

About [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 134133949) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID134133949
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(O)C5)cn3)n2)s1
InChIInChI=1S/C21H23N5O2S2/c1-11-19(30-12(2)23-11)17-10-29-21(24-17)25-18-6-3-13(9-22-18)20(28)26-14-4-5-15(26)8-16(27)7-14/h3,6,9-10,14-16,27H,4-5,7-8H2,1-2H3,(H,22,24,25)/t14-,15+,16?
InChIKeyOEASAIXFTZKTEW-XYPWUTKMSA-N
XLogP4.15
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 134133949) is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(O)C5)cn3)n2)s1.
What is the InChIKey of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is OEASAIXFTZKTEW-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-11-19(30-12(2)23-11)17-10-29-21(24-17)25-18-6-3-13(9-22-18)20(28)26-14-4-5-15(26)8-16(27)7-14/h3,6,9-10,14-16,27H,4-5,7-8H2,1-2H3,(H,22,24,25)/t14-,15+,16?.
What are the key properties of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 441.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 134133949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).