2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

C26H26N4O3S — CID 134293284

IUPAC2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC#CC(O)N1[C@@H]2CC[C@H]1CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
InChIInChI=1S/C26H26N4O3S/c1-2-6-22(31)30-18-11-12-19(30)16-29(15-18)26-28-23(24(34-26)25(27)32)17-9-13-21(14-10-17)33-20-7-4-3-5-8-20/h3-5,7-10,13-14,18-19,22,31H,11-12,15-16H2,1H3,(H2,27,32)/t18-,19+,22?
InChIKeyJMDFJFLLMHDJEF-QIDMFYOTSA-N
MW474.59 g/mol
LogP3.70
Rot. Bonds6

About 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 134293284) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID134293284
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC#CC(O)N1[C@@H]2CC[C@H]1CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
InChIInChI=1S/C26H26N4O3S/c1-2-6-22(31)30-18-11-12-19(30)16-29(15-18)26-28-23(24(34-26)25(27)32)17-9-13-21(14-10-17)33-20-7-4-3-5-8-20/h3-5,7-10,13-14,18-19,22,31H,11-12,15-16H2,1H3,(H2,27,32)/t18-,19+,22?
InChIKeyJMDFJFLLMHDJEF-QIDMFYOTSA-N
XLogP3.70
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide
CID 85473211
2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 123807045
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 68909471
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 164706690
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 164706764
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
2-[2-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 134293319
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440200
1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 171750255
tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 123854729
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173
ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 144819259

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 134293284) is 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is CC#CC(O)N1[C@@H]2CC[C@H]1CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.
What is the InChIKey of 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JMDFJFLLMHDJEF-QIDMFYOTSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-2-6-22(31)30-18-11-12-19(30)16-29(15-18)26-28-23(24(34-26)25(27)32)17-9-13-21(14-10-17)33-20-7-4-3-5-8-20/h3-5,7-10,13-14,18-19,22,31H,11-12,15-16H2,1H3,(H2,27,32)/t18-,19+,22?.
What are the key properties of 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-8-(1-hydroxybut-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134293284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).