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

C18H15F3N4O2S — CID 142592275

IUPAC(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
SMILESCc1nc(-c2onc3c2[C@H](C)N(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)cs1
InChIInChI=1S/C18H15F3N4O2S/c1-8-15-13(24-27-17(15)14-7-28-9(2)22-14)3-4-25(8)18(26)23-10-5-11(19)16(21)12(20)6-10/h5-8H,3-4H2,1-2H3,(H,23,26)/t8-/m0/s1
InChIKeyHCHKJQDTHNTDGX-QMMMGPOBSA-N
MW408.41 g/mol
LogP4.68
Rot. Bonds2

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

(4S)-4-methyl-3-(2-methyl-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 142592275) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is (4S)-4-methyl-3-(2-methyl-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(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
PubChem CID142592275
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name(4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
SMILESCc1nc(-c2onc3c2[C@H](C)N(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)cs1
InChIInChI=1S/C18H15F3N4O2S/c1-8-15-13(24-27-17(15)14-7-28-9(2)22-14)3-4-25(8)18(26)23-10-5-11(19)16(21)12(20)6-10/h5-8H,3-4H2,1-2H3,(H,23,26)/t8-/m0/s1
InChIKeyHCHKJQDTHNTDGX-QMMMGPOBSA-N
XLogP4.68
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-fluorophenyl)-4-[4-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 76312441
N-(4-fluorophenyl)-4-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 76315949
4-[4-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 76319676
4-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 76323294
N-(4-fluorophenyl)-4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 76330528
4-[4-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]-N-phenylpiperidine-1-carboxamide
CID 76330547
4-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]-N-phenylpiperidine-1-carboxamide
CID 76334116
2-(3,5-dimethylisoxazol-4-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide
CID 72895967
N-(3,4-Dimethylisoxazol-5-yl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 11545794
2-[3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963376
2-[5-[(dimethylamino)methyl]-3-(4-fluorophenyl)-4-isoxazolyl]-N-propan-2-yl-4-thiazolecarboxamide
CID 11963377
2-[3-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2-oxazol-4-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 11963411

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-(2-methyl-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 (4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (CID 142592275) is (4S)-4-methyl-3-(2-methyl-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 (4S)-4-methyl-3-(2-methyl-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 (4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide is Cc1nc(-c2onc3c2[C@H](C)N(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)cs1.
What is the InChIKey of (4S)-4-methyl-3-(2-methyl-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 HCHKJQDTHNTDGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-8-15-13(24-27-17(15)14-7-28-9(2)22-14)3-4-25(8)18(26)23-10-5-11(19)16(21)12(20)6-10/h5-8H,3-4H2,1-2H3,(H,23,26)/t8-/m0/s1.
What are the key properties of (4S)-4-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
(4S)-4-methyl-3-(2-methyl-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 408.41 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-(2-methyl-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 142592275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).