2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide

C11H6F5N3OS — CID 115564435

IUPAC2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C11H6F5N3OS/c12-5-6(13)8(15)10(9(16)7(5)14)19-11(20)3-2-21-4(1-17)18-3/h2H,1,17H2,(H,19,20)
InChIKeyYVOAYVIJMDXRBW-UHFFFAOYSA-N
MW323.25 g/mol
LogP2.55
Rot. Bonds3

About 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 115564435) has the molecular formula C11H6F5N3OS and a molecular weight of 323.25 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID115564435
Molecular FormulaC11H6F5N3OS
Molecular Weight323.25 g/mol
Exact Mass323.02
IUPAC Name2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C11H6F5N3OS/c12-5-6(13)8(15)10(9(16)7(5)14)19-11(20)3-2-21-4(1-17)18-3/h2H,1,17H2,(H,19,20)
InChIKeyYVOAYVIJMDXRBW-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66376335
2-(aminomethyl)-N-(4-bromo-2,6-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66377996
2-(aminomethyl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119671516
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66376828
2-(aminomethyl)-N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66376283
2-(aminomethyl)-N-(2-ethyl-6-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119671103
2-(2-aminoethyl)-N-(4-bromo-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 66389198
2-(aminomethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66381003
2-(aminomethyl)-N-(1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide
CID 114387899
2-(aminomethyl)-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 66377402

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide (CID 115564435) is 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)cs1.
What is the InChIKey of 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YVOAYVIJMDXRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5N3OS/c12-5-6(13)8(15)10(9(16)7(5)14)19-11(20)3-2-21-4(1-17)18-3/h2H,1,17H2,(H,19,20).
What are the key properties of 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 323.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 115564435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).