5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide

C27H27F3N6O3S — CID 70329474

IUPAC5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC1CCN(c2nccs2)CC1
InChIInChI=1S/C27H27F3N6O3S/c1-3-18(31)23-22(24(37)33-14-15-8-11-36(12-9-15)26-32-10-13-40-26)35-25(39-23)17-4-6-19(38-2)21-16(17)5-7-20(34-21)27(28,29)30/h3-7,10,13,15,18H,1,8-9,11-12,14,31H2,2H3,(H,33,37)/t18-/m0/s1
InChIKeyXVRVRNUNRACCTR-SFHVURJKSA-N
MW572.61 g/mol
LogP5.21
Rot. Bonds8

About 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 70329474) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID70329474
Molecular FormulaC27H27F3N6O3S
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC Name5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC1CCN(c2nccs2)CC1
InChIInChI=1S/C27H27F3N6O3S/c1-3-18(31)23-22(24(37)33-14-15-8-11-36(12-9-15)26-32-10-13-40-26)35-25(39-23)17-4-6-19(38-2)21-16(17)5-7-20(34-21)27(28,29)30/h3-7,10,13,15,18H,1,8-9,11-12,14,31H2,2H3,(H,33,37)/t18-/m0/s1
InChIKeyXVRVRNUNRACCTR-SFHVURJKSA-N
XLogP5.21
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide (CID 70329474) is 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide is C=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC1CCN(c2nccs2)CC1.
What is the InChIKey of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XVRVRNUNRACCTR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-3-18(31)23-22(24(37)33-14-15-8-11-36(12-9-15)26-32-10-13-40-26)35-25(39-23)17-4-6-19(38-2)21-16(17)5-7-20(34-21)27(28,29)30/h3-7,10,13,15,18H,1,8-9,11-12,14,31H2,2H3,(H,33,37)/t18-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70329474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).