3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C30H31F3N4O3S — CID 175371441

IUPAC3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC(C)(CN)c1cccc(C(=O)NCC(=O)Nc2nc(C3(CO)C=CC=C(c4cccc(C(F)(F)F)c4)C3)cs2)c1
InChIInChI=1S/C30H31F3N4O3S/c1-28(2,17-34)22-9-4-7-20(13-22)26(40)35-15-25(39)37-27-36-24(16-41-27)29(18-38)11-5-8-21(14-29)19-6-3-10-23(12-19)30(31,32)33/h3-13,16,38H,14-15,17-18,34H2,1-2H3,(H,35,40)(H,36,37,39)
InChIKeyWXVSTBBNIYQJGO-UHFFFAOYSA-N
MW584.66 g/mol
LogP5.04
Rot. Bonds9

About 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 175371441) has the molecular formula C30H31F3N4O3S and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID175371441
Molecular FormulaC30H31F3N4O3S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC Name3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC(C)(CN)c1cccc(C(=O)NCC(=O)Nc2nc(C3(CO)C=CC=C(c4cccc(C(F)(F)F)c4)C3)cs2)c1
InChIInChI=1S/C30H31F3N4O3S/c1-28(2,17-34)22-9-4-7-20(13-22)26(40)35-15-25(39)37-27-36-24(16-41-27)29(18-38)11-5-8-21(14-29)19-6-3-10-23(12-19)30(31,32)33/h3-13,16,38H,14-15,17-18,34H2,1-2H3,(H,35,40)(H,36,37,39)
InChIKeyWXVSTBBNIYQJGO-UHFFFAOYSA-N
XLogP5.04
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

[5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate
CID 175371452
N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide
CID 175388333
[2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid
CID 166681834
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
3-amino-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119708092
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate
CID 166172235
2-(cyclopropylmethylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 119708085
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42765964
N-[2-[[(2S)-1-(tert-butylamino)-3-[(4-methylthiophen-2-yl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69321038

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 175371441) is 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is CC(C)(CN)c1cccc(C(=O)NCC(=O)Nc2nc(C3(CO)C=CC=C(c4cccc(C(F)(F)F)c4)C3)cs2)c1.
What is the InChIKey of 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is WXVSTBBNIYQJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3S/c1-28(2,17-34)22-9-4-7-20(13-22)26(40)35-15-25(39)37-27-36-24(16-41-27)29(18-38)11-5-8-21(14-29)19-6-3-10-23(12-19)30(31,32)33/h3-13,16,38H,14-15,17-18,34H2,1-2H3,(H,35,40)(H,36,37,39).
What are the key properties of 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 584.66 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methylpropan-2-yl)-N-[2-[[4-[1-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 175371441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).