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

C25H24N4O3S — CID 85473211

IUPAC4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1[C@@H]2CC[C@@H]1CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
InChIInChI=1S/C25H24N4O3S/c1-2-21(30)29-17-10-11-18(29)15-28(14-17)25-27-22(23(33-25)24(26)31)16-8-12-20(13-9-16)32-19-6-4-3-5-7-19/h2-9,12-13,17-18H,1,10-11,14-15H2,(H2,26,31)/t17-,18-/m1/s1
InChIKeyBODIQTYTOZEGLQ-QZTJIDSGSA-N
MW460.56 g/mol
LogP4.07
Rot. Bonds6

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

4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 85473211) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID85473211
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1[C@@H]2CC[C@@H]1CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
InChIInChI=1S/C25H24N4O3S/c1-2-21(30)29-17-10-11-18(29)15-28(14-17)25-27-22(23(33-25)24(26)31)16-8-12-20(13-9-16)32-19-6-4-3-5-7-19/h2-9,12-13,17-18H,1,10-11,14-15H2,(H2,26,31)/t17-,18-/m1/s1
InChIKeyBODIQTYTOZEGLQ-QZTJIDSGSA-N
XLogP4.07
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 164706690
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 68909471
2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 123807045
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 164706764
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
1-[4-(4-phenoxyphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 171750255
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylazetidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167595271
2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537426
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729
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CID 162227905

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 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) is 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide is C=CC(=O)N1[C@@H]2CC[C@@H]1CN(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.
What is the InChIKey of 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is BODIQTYTOZEGLQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-21(30)29-17-10-11-18(29)15-28(14-17)25-27-22(23(33-25)24(26)31)16-8-12-20(13-9-16)32-19-6-4-3-5-7-19/h2-9,12-13,17-18H,1,10-11,14-15H2,(H2,26,31)/t17-,18-/m1/s1.
What are the key properties of 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide?
4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)-2-[(1R,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 85473211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).