2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate

C30H32N8O4S2 — CID 160772932

IUPAC2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2cnc(N3CC4CC4C3)cn2)n1.O=C(O)c1csc(-c2cnc(N3CC4CC4C3)cn2)n1
InChIInChI=1S/C17H20N4O2S.C13H12N4O2S/c1-17(2,3)23-16(22)13-9-24-15(20-13)12-5-19-14(6-18-12)21-7-10-4-11(10)8-21;18-13(19)10-6-20-12(16-10)9-2-15-11(3-14-9)17-4-7-1-8(7)5-17/h5-6,9-11H,4,7-8H2,1-3H3;2-3,6-8H,1,4-5H2,(H,18,19)
InChIKeyRZOCRJRWEQGLLA-UHFFFAOYSA-N
MW632.77 g/mol
LogP4.77
Rot. Bonds6

About 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate

2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 160772932) has the molecular formula C30H32N8O4S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID160772932
Molecular FormulaC30H32N8O4S2
Molecular Weight632.77 g/mol
Exact Mass632.20
IUPAC Name2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2cnc(N3CC4CC4C3)cn2)n1.O=C(O)c1csc(-c2cnc(N3CC4CC4C3)cn2)n1
InChIInChI=1S/C17H20N4O2S.C13H12N4O2S/c1-17(2,3)23-16(22)13-9-24-15(20-13)12-5-19-14(6-18-12)21-7-10-4-11(10)8-21;18-13(19)10-6-20-12(16-10)9-2-15-11(3-14-9)17-4-7-1-8(7)5-17/h5-6,9-11H,4,7-8H2,1-3H3;2-3,6-8H,1,4-5H2,(H,18,19)
InChIKeyRZOCRJRWEQGLLA-UHFFFAOYSA-N
XLogP4.77
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-4-methyl-1,3-thiazole;2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-amine;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160696875
(2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 118960996
tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 170970178
2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid
CID 82672744
[2-[5-(4-chlorophenyl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 171324373
tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene
CID 174652955
3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid
CID 90431099
CID 175963719
CID 175963719
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
3-[5-[6-(2,5-dimethylpyrrol-1-yl)pyrazin-2-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexane
CID 118961430
5-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 166507581
tert-butyl 1-(5-bromopyrazin-2-yl)piperidine-4-carboxylate
CID 139550884

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate (CID 160772932) is 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-c2cnc(N3CC4CC4C3)cn2)n1.O=C(O)c1csc(-c2cnc(N3CC4CC4C3)cn2)n1.
What is the InChIKey of 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is RZOCRJRWEQGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C13H12N4O2S/c1-17(2,3)23-16(22)13-9-24-15(20-13)12-5-19-14(6-18-12)21-7-10-4-11(10)8-21;18-13(19)10-6-20-12(16-10)9-2-15-11(3-14-9)17-4-7-1-8(7)5-17/h5-6,9-11H,4,7-8H2,1-3H3;2-3,6-8H,1,4-5H2,(H,18,19).
What are the key properties of 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate?
2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 632.77 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl 2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160772932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).