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

C23H28N6OS — CID 54758492

IUPACN-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)cs1
InChIInChI=1S/C23H28N6OS/c1-7-29-21(11-20(27-29)23(3,4)5)26-22-25-17(13-31-22)16-8-9-18(19(10-16)30-6)28-12-15(2)24-14-28/h8-14H,7H2,1-6H3,(H,25,26)
InChIKeyMREQDPIDUGPKBC-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.57
Rot. Bonds6

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

N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 54758492) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID54758492
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC NameN-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)cs1
InChIInChI=1S/C23H28N6OS/c1-7-29-21(11-20(27-29)23(3,4)5)26-22-25-17(13-31-22)16-8-9-18(19(10-16)30-6)28-12-15(2)24-14-28/h8-14H,7H2,1-6H3,(H,25,26)
InChIKeyMREQDPIDUGPKBC-UHFFFAOYSA-N
XLogP5.57
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 54758492) is N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-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-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)cs1.
What is the InChIKey of N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is MREQDPIDUGPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-7-29-21(11-20(27-29)23(3,4)5)26-22-25-17(13-31-22)16-8-9-18(19(10-16)30-6)28-12-15(2)24-14-28/h8-14H,7H2,1-6H3,(H,25,26).
What are the key properties of N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 436.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-ethylpyrazol-5-yl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 54758492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).