4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide

C11H9F3N4OS — CID 116665575

IUPAC4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCNc1nc(N)c(C(=O)Nc2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C11H9F3N4OS/c1-16-11-18-9(15)8(20-11)10(19)17-4-2-5(12)7(14)6(13)3-4/h2-3H,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyMHHKCQUFDCBEKP-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.44
Rot. Bonds3

About 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide

4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 116665575) has the molecular formula C11H9F3N4OS and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID116665575
Molecular FormulaC11H9F3N4OS
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCNc1nc(N)c(C(=O)Nc2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C11H9F3N4OS/c1-16-11-18-9(15)8(20-11)10(19)17-4-2-5(12)7(14)6(13)3-4/h2-3H,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyMHHKCQUFDCBEKP-UHFFFAOYSA-N
XLogP2.44
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-chloro-5-fluorophenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 107371265
4-amino-N-(3-bromo-4-fluorophenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116673325
4-amino-N-(4-fluoro-3-methoxyphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 114841246
4-amino-N-(4-iodophenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116669239
4-amino-2-(methylamino)-N-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 116671061
4-amino-N-(4-fluoro-2-iodophenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116671143
4-amino-N-(2,5-dimethylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116668356
4-amino-N-(2,4-dimethylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116668417
4-amino-2-(methylamino)-N-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
CID 116665663
4-amino-2-(ethylamino)-N-(2,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide
CID 116665570
4-amino-N-(6-ethoxy-3-pyridinyl)-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116671420
4-amino-2-(cyclopropylamino)-N-(3-fluoro-5-methylphenyl)-1,3-thiazole-5-carboxamide
CID 116671107

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide (CID 116665575) is 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide is CNc1nc(N)c(C(=O)Nc2cc(F)c(F)c(F)c2)s1.
What is the InChIKey of 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is MHHKCQUFDCBEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS/c1-16-11-18-9(15)8(20-11)10(19)17-4-2-5(12)7(14)6(13)3-4/h2-3H,15H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 302.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(methylamino)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116665575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).