(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide

C17H13F3N4O2S — CID 155131327

IUPAC(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
SMILESC[C@H]1Cc2noc(-c3cscn3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F3N4O2S/c1-8-2-13-10(16(26-23-13)14-6-27-7-21-14)5-24(8)17(25)22-9-3-11(18)15(20)12(19)4-9/h3-4,6-8H,2,5H2,1H3,(H,22,25)/t8-/m0/s1
InChIKeyFMPDOODUXYTWKC-QMMMGPOBSA-N
MW394.38 g/mol
LogP4.19
Rot. Bonds2

About (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide

(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 155131327) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
PubChem CID155131327
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
SMILESC[C@H]1Cc2noc(-c3cscn3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F3N4O2S/c1-8-2-13-10(16(26-23-13)14-6-27-7-21-14)5-24(8)17(25)22-9-3-11(18)15(20)12(19)4-9/h3-4,6-8H,2,5H2,1H3,(H,22,25)/t8-/m0/s1
InChIKeyFMPDOODUXYTWKC-QMMMGPOBSA-N
XLogP4.19
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (CID 155131327) is (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide is C[C@H]1Cc2noc(-c3cscn3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is FMPDOODUXYTWKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c1-8-2-13-10(16(26-23-13)14-6-27-7-21-14)5-24(8)17(25)22-9-3-11(18)15(20)12(19)4-9/h3-4,6-8H,2,5H2,1H3,(H,22,25)/t8-/m0/s1.
What are the key properties of (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 155131327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).