4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine

C17H16F3N3S — CID 2445994

IUPAC4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cs1
InChIInChI=1S/C17H16F3N3S/c1-10-7-14(15-9-24-16(21-3)22-15)11(2)23(10)13-6-4-5-12(8-13)17(18,19)20/h4-9H,1-3H3,(H,21,22)
InChIKeyOKRWRDUQQWSTBW-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.28
Rot. Bonds3

About 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 2445994) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine
PubChem CID2445994
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC Name4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cs1
InChIInChI=1S/C17H16F3N3S/c1-10-7-14(15-9-24-16(21-3)22-15)11(2)23(10)13-6-4-5-12(8-13)17(18,19)20/h4-9H,1-3H3,(H,21,22)
InChIKeyOKRWRDUQQWSTBW-UHFFFAOYSA-N
XLogP5.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine
CID 938493
(2',4'-Dimethyl-[4,5']bithiazolyl-2-yl)-m-tolyl-amine
CID 3157522
4-(2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride
CID 6602929
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine
CID 2475628
N-(4'-Methyl-2-m-tolylamino-[4,5']bithiazolyl-2'-yl)-acetamide
CID 3112395
4-(1,2,5-Trimethyl-1H-pyrrol-3-yl)thiazol-2-amine
CID 2566124
4-phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)thiazol-2-amine
CID 11633992
4'-methyl-N~2~-(3-methylphenyl)-4,5'-bi-1,3-thiazole-2,2'-diamine dihydrobromide
CID 3157524
4-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride
CID 9551948
4-(4-(1-Pyrrolidinyl)Phenyl)-1,3-Thiazol-2-Ylamine
CID 18526123
4-(2,4-dimethyl-5-thiazolyl)-N-(phenylmethyl)-2-thiazolamine
CID 655211
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 868422

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine (CID 2445994) is 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine is CNc1nc(-c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cs1.
What is the InChIKey of 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is OKRWRDUQQWSTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-10-7-14(15-9-24-16(21-3)22-15)11(2)23(10)13-6-4-5-12(8-13)17(18,19)20/h4-9H,1-3H3,(H,21,22).
What are the key properties of 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 351.40 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 2445994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).