2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

C25H24N4O3S — CID 123807045

IUPAC2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC#CC(=O)NCC1CCCN1c1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)s1
InChIInChI=1S/C25H24N4O3S/c1-2-7-21(30)27-16-18-8-6-15-29(18)25-28-22(23(33-25)24(26)31)17-11-13-20(14-12-17)32-19-9-4-3-5-10-19/h3-5,9-14,18H,6,8,15-16H2,1H3,(H2,26,31)(H,27,30)
InChIKeyXORZTHRVENPVPF-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.81
Rot. Bonds7

About 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 123807045) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID123807045
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC#CC(=O)NCC1CCCN1c1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)s1
InChIInChI=1S/C25H24N4O3S/c1-2-7-21(30)27-16-18-8-6-15-29(18)25-28-22(23(33-25)24(26)31)17-11-13-20(14-12-17)32-19-9-4-3-5-10-19/h3-5,9-14,18H,6,8,15-16H2,1H3,(H2,26,31)(H,27,30)
InChIKeyXORZTHRVENPVPF-UHFFFAOYSA-N
XLogP3.81
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
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
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-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 68909471
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide
CID 171718787
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440199
N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
CID 155578921
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173
8-(1-cyanopiperidin-4-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167614384
2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
CID 62765917
2-(4-but-2-ynoylpiperazin-1-yl)-4-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 90443255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 123807045) is 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is CC#CC(=O)NCC1CCCN1c1nc(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)s1.
What is the InChIKey of 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XORZTHRVENPVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-7-21(30)27-16-18-8-6-15-29(18)25-28-22(23(33-25)24(26)31)17-11-13-20(14-12-17)32-19-9-4-3-5-10-19/h3-5,9-14,18H,6,8,15-16H2,1H3,(H2,26,31)(H,27,30).
What are the key properties of 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123807045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).