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

C23H27FN6S — CID 88875808

IUPACN-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)C)n3)cc2F)cn1
InChIInChI=1S/C23H27FN6S/c1-14(2)30-21(10-20(28-30)23(4,5)6)27-22-26-18(12-31-22)16-7-8-19(17(24)9-16)29-11-15(3)25-13-29/h7-14H,1-6H3,(H,26,27)
InChIKeyILDYMOSRWNQGND-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.26
Rot. Bonds5

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

N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 88875808) has the molecular formula C23H27FN6S and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID88875808
Molecular FormulaC23H27FN6S
Molecular Weight438.58 g/mol
Exact Mass438.20
IUPAC NameN-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)C)n3)cc2F)cn1
InChIInChI=1S/C23H27FN6S/c1-14(2)30-21(10-20(28-30)23(4,5)6)27-22-26-18(12-31-22)16-7-8-19(17(24)9-16)29-11-15(3)25-13-29/h7-14H,1-6H3,(H,26,27)
InChIKeyILDYMOSRWNQGND-UHFFFAOYSA-N
XLogP6.26
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 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) is N-(3-tert-butyl-1-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-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)C)n3)cc2F)cn1.
What is the InChIKey of N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is ILDYMOSRWNQGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6S/c1-14(2)30-21(10-20(28-30)23(4,5)6)27-22-26-18(12-31-22)16-7-8-19(17(24)9-16)29-11-15(3)25-13-29/h7-14H,1-6H3,(H,26,27).
What are the key properties of N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 438.58 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 88875808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).