5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one

C21H20F3N5OS — CID 23654345

IUPAC5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C21H20F3N5OS/c1-29-17-9-13(4-7-16(17)28-20(29)30)18-11-27-19(31-18)26-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H,26,27)(H,28,30)/t15-/m0/s1
InChIKeyFLAQHSSOAXIOIA-HNNXBMFYSA-N
MW447.49 g/mol
LogP3.99
Rot. Bonds6

About 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one

5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 23654345) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one
PubChem CID23654345
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C21H20F3N5OS/c1-29-17-9-13(4-7-16(17)28-20(29)30)18-11-27-19(31-18)26-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H,26,27)(H,28,30)/t15-/m0/s1
InChIKeyFLAQHSSOAXIOIA-HNNXBMFYSA-N
XLogP3.99
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-({(2s)-2-Amino-3-[4-(Trifluoromethyl)phenyl]propyl}amino)-1,3-Thiazol-5-Yl]-1,3-Dihydro-2h-Indol-2-One
CID 23654166
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)benzo[d]thiazol-2(3H)-one
CID 23654167
(S)-N1-(5-(1-amino-1H-benzo[d][1,2,3]triazol-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880416
[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 72200147
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168297299
1,3-Dimethyl-5-[[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzimidazol-2-one
CID 52942983
(2S)-N-(2,5-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168271030
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168292127
N-((2-((4,4-Difluorocyclohexyl)amino)thiazol-5-yl)methyl)-1-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 170765157
N-[[2-[(4,4-difluorocyclohexyl)-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 174276173
N-[[2-[(4,4-difluorocyclohexyl)methyl-methylamino]-1,3-thiazol-5-yl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 174276325
3-{[(R)-1-(1,3-thiazol-2-yl)-2-pyrrolidinyl]methyl}-1-(3,4-xylyl)urea
CID 99874691

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one (CID 23654345) is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21.
What is the InChIKey of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is FLAQHSSOAXIOIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-29-17-9-13(4-7-16(17)28-20(29)30)18-11-27-19(31-18)26-10-15(25)8-12-2-5-14(6-3-12)21(22,23)24/h2-7,9,11,15H,8,10,25H2,1H3,(H,26,27)(H,28,30)/t15-/m0/s1.
What are the key properties of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 447.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 23654345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).