4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide

C17H20F3N5OS — CID 172595755

IUPAC4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide
SMILESCn1cncc1-c1csc(C(=O)NC2CC3(CC(NCC(F)(F)F)C3)C2)n1
InChIInChI=1S/C17H20F3N5OS/c1-25-9-21-6-13(25)12-7-27-15(24-12)14(26)23-11-4-16(5-11)2-10(3-16)22-8-17(18,19)20/h6-7,9-11,22H,2-5,8H2,1H3,(H,23,26)
InChIKeyQTGTXEDYFHQGFZ-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.74
Rot. Bonds5

About 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide

4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 172595755) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID172595755
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide
SMILESCn1cncc1-c1csc(C(=O)NC2CC3(CC(NCC(F)(F)F)C3)C2)n1
InChIInChI=1S/C17H20F3N5OS/c1-25-9-21-6-13(25)12-7-27-15(24-12)14(26)23-11-4-16(5-11)2-10(3-16)22-8-17(18,19)20/h6-7,9-11,22H,2-5,8H2,1H3,(H,23,26)
InChIKeyQTGTXEDYFHQGFZ-UHFFFAOYSA-N
XLogP2.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate
CID 172595710
N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-(3-methylimidazol-4-yl)pyrazine-2-carboxamide
CID 166481092
N-cyclohexyl-6-(3-methylimidazol-4-yl)pyrazine-2-carboxamide;difluoromethane
CID 166481244
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
6-methyl-2-(5-methylimidazol-1-yl)-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrimidine-4-carboxamide
CID 168879425
N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen
CID 166481252
N-(4-hydroxycyclohexyl)-4-(3-methylimidazol-4-yl)pyrimidine-2-carboxamide
CID 166481201
1-methyl-N-[6-[(3-methylimidazol-4-yl)methyl]-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide
CID 98895536
2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
CID 66119112
2-N-cyclopropyl-4-N,4-N-diethyl-1,3-thiazole-2,4-dicarboxamide
CID 53158448
N-(4-methoxycyclohexyl)-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide
CID 166481300
N-cyclobutyl-2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)pyrimidine-4-carboxamide;propan-2-ol
CID 166481588

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide (CID 172595755) is 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide is Cn1cncc1-c1csc(C(=O)NC2CC3(CC(NCC(F)(F)F)C3)C2)n1.
What is the InChIKey of 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is QTGTXEDYFHQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-25-9-21-6-13(25)12-7-27-15(24-12)14(26)23-11-4-16(5-11)2-10(3-16)22-8-17(18,19)20/h6-7,9-11,22H,2-5,8H2,1H3,(H,23,26).
What are the key properties of 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide?
4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-4-yl)-N-[6-(2,2,2-trifluoroethylamino)spiro[3.3]heptan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 172595755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).