2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid

C30H25N5O3S — CID 21103138

IUPAC2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)c5cncs5)C4)cc3)nc2c1
InChIInChI=1S/C30H25N5O3S/c36-29(26-15-31-18-39-26)32-23-12-13-35(17-23)16-19-6-8-21(9-7-19)28-27(20-4-2-1-3-5-20)33-24-11-10-22(30(37)38)14-25(24)34-28/h1-11,14-15,18,23H,12-13,16-17H2,(H,32,36)(H,37,38)
InChIKeyKLTMLNQSTWMDFO-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.12
Rot. Bonds7

About 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid

2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid (PubChem CID 21103138) has the molecular formula C30H25N5O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid
PubChem CID21103138
Molecular FormulaC30H25N5O3S
Molecular Weight535.63 g/mol
Exact Mass535.17
IUPAC Name2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)c5cncs5)C4)cc3)nc2c1
InChIInChI=1S/C30H25N5O3S/c36-29(26-15-31-18-39-26)32-23-12-13-35(17-23)16-19-6-8-21(9-7-19)28-27(20-4-2-1-3-5-20)33-24-11-10-22(30(37)38)14-25(24)34-28/h1-11,14-15,18,23H,12-13,16-17H2,(H,32,36)(H,37,38)
InChIKeyKLTMLNQSTWMDFO-UHFFFAOYSA-N
XLogP5.12
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2,5-difluoro-N-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 69374625
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzamide
CID 166192357
1-ethyl-3-[(3R)-1-[[4-(2-phenylthieno[3,4-b]pyrazin-3-yl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 10027127
4-fluoro-N-[(3S)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-yl]benzamide
CID 166339791
3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
CID 142817345
N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134801576
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[(R)-methylsulfinyl]benzamide
CID 94020513
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964
N-(1-benzylpiperidin-4-yl)-5-[4-(cyclopropylcarbamoyl)phenyl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid (CID 21103138) is 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)c5cncs5)C4)cc3)nc2c1.
What is the InChIKey of 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid?
The InChIKey is KLTMLNQSTWMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3S/c36-29(26-15-31-18-39-26)32-23-12-13-35(17-23)16-19-6-8-21(9-7-19)28-27(20-4-2-1-3-5-20)33-24-11-10-22(30(37)38)14-25(24)34-28/h1-11,14-15,18,23H,12-13,16-17H2,(H,32,36)(H,37,38).
What are the key properties of 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid?
2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid has a molecular weight of 535.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 21103138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).