5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide

C27H31N5O2S — CID 171109187

IUPAC5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cncs2)c1
InChIInChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)/t19-/m1/s1
InChIKeyHGOCITQKFLPHLS-LJQANCHMSA-N
MW489.65 g/mol
LogP4.95
Rot. Bonds9

About 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide

5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide (PubChem CID 171109187) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide
PubChem CID171109187
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cncs2)c1
InChIInChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)/t19-/m1/s1
InChIKeyHGOCITQKFLPHLS-LJQANCHMSA-N
XLogP4.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 171086253
5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283675
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-yl]ethyl]-2-methylbenzamide
CID 172514543
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 171085962
N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116104
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086123
N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172514632
5-[2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086403
5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086306
ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086537
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165116020

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide (CID 171109187) is 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide is Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cncs2)c1.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide?
The InChIKey is HGOCITQKFLPHLS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)/t19-/m1/s1.
What are the key properties of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide?
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide has a molecular weight of 489.65 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 171109187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).