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

C17H13F3N4O2S — CID 147410930

IUPAC(6S)-6-methyl-3-(1,2-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(-c3cnsc3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F3N4O2S/c1-8-2-14-11(16(26-23-14)9-5-21-27-7-9)6-24(8)17(25)22-10-3-12(18)15(20)13(19)4-10/h3-5,7-8H,2,6H2,1H3,(H,22,25)/t8-/m0/s1
InChIKeyDQOZXRYXKCZWOO-QMMMGPOBSA-N
MW394.38 g/mol
LogP4.19
Rot. Bonds2

About (6S)-6-methyl-3-(1,2-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-(1,2-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 147410930) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is (6S)-6-methyl-3-(1,2-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-(1,2-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
PubChem CID147410930
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name(6S)-6-methyl-3-(1,2-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(-c3cnsc3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H13F3N4O2S/c1-8-2-14-11(16(26-23-14)9-5-21-27-7-9)6-24(8)17(25)22-10-3-12(18)15(20)13(19)4-10/h3-5,7-8H,2,6H2,1H3,(H,22,25)/t8-/m0/s1
InChIKeyDQOZXRYXKCZWOO-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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Related Compounds

(6S)-3-(3-fluorophenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592291
(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
(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592266
(6S)-3-cyclopentyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592259
N-(3,4-difluoro-5-methylphenyl)-3-(3-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 157396435
(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(3-isocyanophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide;(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(2-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide;(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(3-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide;(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(4-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 159704543
(4S)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592276
N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434851
(4S)-3-cyclopentyl-4-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 150559761
(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484522
3-cyclopentyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483794
(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182632

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-(1,2-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-(1,2-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (CID 147410930) is (6S)-6-methyl-3-(1,2-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-(1,2-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-(1,2-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(-c3cnsc3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (6S)-6-methyl-3-(1,2-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is DQOZXRYXKCZWOO-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c1-8-2-14-11(16(26-23-14)9-5-21-27-7-9)6-24(8)17(25)22-10-3-12(18)15(20)13(19)4-10/h3-5,7-8H,2,6H2,1H3,(H,22,25)/t8-/m0/s1.
What are the key properties of (6S)-6-methyl-3-(1,2-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-(1,2-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-(1,2-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 147410930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).