N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane

C19H20FN3O2S — CID 168925711

IUPACN-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane
SMILESC[C@@H]1CCCCO1.O=CNc1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C13H8FN3OS.C6H12O/c14-12-4-10-3-8(1-2-9(10)5-15-12)11-6-16-13(19-11)17-7-18;1-6-4-2-3-5-7-6/h1-7H,(H,16,17,18);6H,2-5H2,1H3/t;6-/m.1/s1
InChIKeySEEROQCCBIETCL-FCXZQVPUSA-N
MW373.45 g/mol
LogP4.64
Rot. Bonds3

About N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane

N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane (PubChem CID 168925711) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane.

Molecular Properties

Compound NameN-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane
PubChem CID168925711
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC NameN-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane
SMILESC[C@@H]1CCCCO1.O=CNc1ncc(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C13H8FN3OS.C6H12O/c14-12-4-10-3-8(1-2-9(10)5-15-12)11-6-16-13(19-11)17-7-18;1-6-4-2-3-5-7-6/h1-7H,(H,16,17,18);6H,2-5H2,1H3/t;6-/m.1/s1
InChIKeySEEROQCCBIETCL-FCXZQVPUSA-N
XLogP4.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 168925210
(2R)-N-[5-(4-cyano-3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]oxane-2-carboxamide
CID 168925562
(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403424
N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide
CID 168925382
5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
CID 89054506
(1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol
CID 58488234
N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)oxane-4-carboxamide
CID 168925799
N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]thiane-4-carboxamide
CID 176646521
N-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyloxolane-3-carboxamide
CID 136536388
(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403917
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 76801224
(2S,3S)-3-amino-4-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 58488245

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane?
The IUPAC name of N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane (CID 168925711) is N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane.
What is the SMILES notation for N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane?
The canonical SMILES for N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane is C[C@@H]1CCCCO1.O=CNc1ncc(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane?
The InChIKey is SEEROQCCBIETCL-FCXZQVPUSA-N. The full InChI is InChI=1S/C13H8FN3OS.C6H12O/c14-12-4-10-3-8(1-2-9(10)5-15-12)11-6-16-13(19-11)17-7-18;1-6-4-2-3-5-7-6/h1-7H,(H,16,17,18);6H,2-5H2,1H3/t;6-/m.1/s1.
What are the key properties of N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane?
N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane has a molecular weight of 373.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]formamide;(2R)-2-methyloxane is sourced from PubChem (CID 168925711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).