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

C22H25FN6S — CID 88875879

IUPACN-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIInChI=1S/C22H25FN6S/c1-6-29-20(10-19(27-29)22(3,4)5)26-21-25-17(12-30-21)15-7-8-18(16(23)9-15)28-11-14(2)24-13-28/h7-13H,6H2,1-5H3,(H,25,26)
InChIKeyVPTWIQNXYBDCCO-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.70
Rot. Bonds5

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

N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 88875879) has the molecular formula C22H25FN6S and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID88875879
Molecular FormulaC22H25FN6S
Molecular Weight424.55 g/mol
Exact Mass424.18
IUPAC NameN-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIInChI=1S/C22H25FN6S/c1-6-29-20(10-19(27-29)22(3,4)5)26-21-25-17(12-30-21)15-7-8-18(16(23)9-15)28-11-14(2)24-13-28/h7-13H,6H2,1-5H3,(H,25,26)
InChIKeyVPTWIQNXYBDCCO-UHFFFAOYSA-N
XLogP5.70
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 73891136
CID 73891136
CID 2898055
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CID 1474437
CID 1474437
CID 2408495
CID 2408495
CID 2573156
CID 2573156
CID 56592635
CID 56592635
CID 58910631
CID 58910631
CID 88875492
CID 88875492
CID 88875808
CID 88875808
CID 89657800
CID 89657800
CID 89657801
CID 89657801
CID 89657803
CID 89657803

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-ethylpyrazol-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-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 88875879) is N-(3-tert-butyl-1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1.
What is the InChIKey of N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is VPTWIQNXYBDCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6S/c1-6-29-20(10-19(27-29)22(3,4)5)26-21-25-17(12-30-21)15-7-8-18(16(23)9-15)28-11-14(2)24-13-28/h7-13H,6H2,1-5H3,(H,25,26).
What are the key properties of N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 424.55 g/mol, XLogP of 5.70, 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-ethylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 88875879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).