N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

C21H23FN6S — CID 155530939

IUPACN-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIInChI=1S/C21H23FN6S/c1-5-28-20(9-17(26-28)13(2)3)25-21-24-18(11-29-21)15-6-7-19(16(22)8-15)27-10-14(4)23-12-27/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyDIXGQSOZDFEDOS-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.53
Rot. Bonds6

About N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 155530939) has the molecular formula C21H23FN6S and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID155530939
Molecular FormulaC21H23FN6S
Molecular Weight410.52 g/mol
Exact Mass410.17
IUPAC NameN-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIInChI=1S/C21H23FN6S/c1-5-28-20(9-17(26-28)13(2)3)25-21-24-18(11-29-21)15-6-7-19(16(22)8-15)27-10-14(4)23-12-27/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyDIXGQSOZDFEDOS-UHFFFAOYSA-N
XLogP5.53
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Thiazole derivative 4
CID 73891136
[4-(2-Methyl-imidazo[1,2-a]pyrimidin-3-yl)-thiazol-2-yl]-p-tolyl-amine
CID 2898055
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-pyridinyl)-1H-pyrazol-5-amine
CID 1474437
N-(4-methylphenyl)-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 2408495
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2573156
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-amine
CID 56592635
1-N,1-N-diethyl-4-methyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
CID 58910631
4-[4-(2-methylpyrazol-3-yl)phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 71615269
N-(3-tert-butyl-1-propylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875492
N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875808
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875879
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 89657800

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 155530939) is N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1.
What is the InChIKey of N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is DIXGQSOZDFEDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6S/c1-5-28-20(9-17(26-28)13(2)3)25-21-24-18(11-29-21)15-6-7-19(16(22)8-15)27-10-14(4)23-12-27/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 410.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).