5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C23H25F3N4O3 — CID 143146404

IUPAC5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](N)Cc1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC1CC1
InChIInChI=1S/C23H25F3N4O3/c1-3-13(27)10-17-20(21(31)28-11-12-4-5-12)30-22(33-17)15-6-8-16(32-2)19-14(15)7-9-18(29-19)23(24,25)26/h6-9,12-13H,3-5,10-11,27H2,1-2H3,(H,28,31)/t13-/m0/s1
InChIKeyMGLWGPCDNIGDNF-ZDUSSCGKSA-N
MW462.47 g/mol
LogP4.34
Rot. Bonds8

About 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 143146404) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID143146404
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](N)Cc1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC1CC1
InChIInChI=1S/C23H25F3N4O3/c1-3-13(27)10-17-20(21(31)28-11-12-4-5-12)30-22(33-17)15-6-8-16(32-2)19-14(15)7-9-18(29-19)23(24,25)26/h6-9,12-13H,3-5,10-11,27H2,1-2H3,(H,28,31)/t13-/m0/s1
InChIKeyMGLWGPCDNIGDNF-ZDUSSCGKSA-N
XLogP4.34
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
5-(aminomethyl)-N-[[1-(cyclopropanecarbonylamino)cyclopropyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146386
5-(aminomethyl)-N-[(3-ethoxy-1-methyl-2H-pyrazin-2-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146529
5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 154546463
5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 154546476
5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 70329482
[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 143146952
5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 70328943
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 143146850
5-(aminomethyl)-N-[(2R)-2-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 70329911
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146876
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 143146921

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 143146404) is 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is CC[C@H](N)Cc1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC1CC1.
What is the InChIKey of 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MGLWGPCDNIGDNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-3-13(27)10-17-20(21(31)28-11-12-4-5-12)30-22(33-17)15-6-8-16(32-2)19-14(15)7-9-18(29-19)23(24,25)26/h6-9,12-13H,3-5,10-11,27H2,1-2H3,(H,28,31)/t13-/m0/s1.
What are the key properties of 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).