N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine

C22H22Cl3FN2OS — CID 67660299

IUPACN-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
SMILESCCC(COC)N(Cc1ccc(F)cc1)c1nc(-c2cc(Cl)c(Cl)cc2Cl)c(C)s1
InChIInChI=1S/C22H22Cl3FN2OS/c1-4-16(12-29-3)28(11-14-5-7-15(26)8-6-14)22-27-21(13(2)30-22)17-9-19(24)20(25)10-18(17)23/h5-10,16H,4,11-12H2,1-3H3
InChIKeyYOFWSFIUCJVFPK-UHFFFAOYSA-N
MW487.86 g/mol
LogP7.65
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine

N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine (PubChem CID 67660299) has the molecular formula C22H22Cl3FN2OS and a molecular weight of 487.86 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
PubChem CID67660299
Molecular FormulaC22H22Cl3FN2OS
Molecular Weight487.86 g/mol
Exact Mass486.05
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
SMILESCCC(COC)N(Cc1ccc(F)cc1)c1nc(-c2cc(Cl)c(Cl)cc2Cl)c(C)s1
InChIInChI=1S/C22H22Cl3FN2OS/c1-4-16(12-29-3)28(11-14-5-7-15(26)8-6-14)22-27-21(13(2)30-22)17-9-19(24)20(25)10-18(17)23/h5-10,16H,4,11-12H2,1-3H3
InChIKeyYOFWSFIUCJVFPK-UHFFFAOYSA-N
XLogP7.65
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine (CID 67660299) is N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine is CCC(COC)N(Cc1ccc(F)cc1)c1nc(-c2cc(Cl)c(Cl)cc2Cl)c(C)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is YOFWSFIUCJVFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3FN2OS/c1-4-16(12-29-3)28(11-14-5-7-15(26)8-6-14)22-27-21(13(2)30-22)17-9-19(24)20(25)10-18(17)23/h5-10,16H,4,11-12H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine?
N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 487.86 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(1-methoxybutan-2-yl)-5-methyl-4-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 67660299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).