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

C19H16F3N3O2S — CID 158436374

IUPAC1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCc1nc(-c2onc3c2[C@H](C)N(C(=O)Cc2cc(F)c(F)c(F)c2)CC3)cs1
InChIInChI=1S/C19H16F3N3O2S/c1-9-17-14(24-27-19(17)15-8-28-10(2)23-15)3-4-25(9)16(26)7-11-5-12(20)18(22)13(21)6-11/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyHCGUQVIYBILOKS-VIFPVBQESA-N
MW407.42 g/mol
LogP4.21
Rot. Bonds3

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

1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 158436374) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID158436374
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCc1nc(-c2onc3c2[C@H](C)N(C(=O)Cc2cc(F)c(F)c(F)c2)CC3)cs1
InChIInChI=1S/C19H16F3N3O2S/c1-9-17-14(24-27-19(17)15-8-28-10(2)23-15)3-4-25(9)16(26)7-11-5-12(20)18(22)13(21)6-11/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyHCGUQVIYBILOKS-VIFPVBQESA-N
XLogP4.21
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
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 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 158436374) is 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is Cc1nc(-c2onc3c2[C@H](C)N(C(=O)Cc2cc(F)c(F)c(F)c2)CC3)cs1.
What is the InChIKey of 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is HCGUQVIYBILOKS-VIFPVBQESA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-9-17-14(24-27-19(17)15-8-28-10(2)23-15)3-4-25(9)16(26)7-11-5-12(20)18(22)13(21)6-11/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 407.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 158436374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).