N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C13H14F3N5OS — CID 56907305

IUPACN-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@H]3CC[C@H]3N)cs2)n1
InChIInChI=1S/C13H14F3N5OS/c1-6-4-10(13(14,15)16)21(20-6)12-19-9(5-23-12)11(22)18-8-3-2-7(8)17/h4-5,7-8H,2-3,17H2,1H3,(H,18,22)/t7-,8+/m1/s1
InChIKeyFBNJPYSJLJBDAC-SFYZADRCSA-N
MW345.35 g/mol
LogP1.88
Rot. Bonds3

About N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 56907305) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID56907305
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC NameN-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@H]3CC[C@H]3N)cs2)n1
InChIInChI=1S/C13H14F3N5OS/c1-6-4-10(13(14,15)16)21(20-6)12-19-9(5-23-12)11(22)18-8-3-2-7(8)17/h4-5,7-8H,2-3,17H2,1H3,(H,18,22)/t7-,8+/m1/s1
InChIKeyFBNJPYSJLJBDAC-SFYZADRCSA-N
XLogP1.88
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 56907305) is N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@H]3CC[C@H]3N)cs2)n1.
What is the InChIKey of N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FBNJPYSJLJBDAC-SFYZADRCSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-6-4-10(13(14,15)16)21(20-6)12-19-9(5-23-12)11(22)18-8-3-2-7(8)17/h4-5,7-8H,2-3,17H2,1H3,(H,18,22)/t7-,8+/m1/s1.
What are the key properties of N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56907305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).