N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

C21H17ClFN3OS2 — CID 144814694

IUPACN-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
SMILESCc1nc(C)c(-c2csc(Nc3ccc(OCc4ccc(Cl)cc4F)cc3)n2)s1
InChIInChI=1S/C21H17ClFN3OS2/c1-12-20(29-13(2)24-12)19-11-28-21(26-19)25-16-5-7-17(8-6-16)27-10-14-3-4-15(22)9-18(14)23/h3-9,11H,10H2,1-2H3,(H,25,26)
InChIKeyLXJDNZKXYKONOP-UHFFFAOYSA-N
MW445.97 g/mol
LogP7.00
Rot. Bonds6

About N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine (PubChem CID 144814694) has the molecular formula C21H17ClFN3OS2 and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
PubChem CID144814694
Molecular FormulaC21H17ClFN3OS2
Molecular Weight445.97 g/mol
Exact Mass445.05
IUPAC NameN-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
SMILESCc1nc(C)c(-c2csc(Nc3ccc(OCc4ccc(Cl)cc4F)cc3)n2)s1
InChIInChI=1S/C21H17ClFN3OS2/c1-12-20(29-13(2)24-12)19-11-28-21(26-19)25-16-5-7-17(8-6-16)27-10-14-3-4-15(22)9-18(14)23/h3-9,11H,10H2,1-2H3,(H,25,26)
InChIKeyLXJDNZKXYKONOP-UHFFFAOYSA-N
XLogP7.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 2958770
N-(5-chloro-2-pyridinyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
CID 973178
4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenol
CID 2866860
4-chloro-N-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]benzamide
CID 121476942
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 2877560
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 2215046
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 71478317
N-[5-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2226077
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
CID 117097753
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine (CID 144814694) is N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine is Cc1nc(C)c(-c2csc(Nc3ccc(OCc4ccc(Cl)cc4F)cc3)n2)s1.
What is the InChIKey of N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The InChIKey is LXJDNZKXYKONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS2/c1-12-20(29-13(2)24-12)19-11-28-21(26-19)25-16-5-7-17(8-6-16)27-10-14-3-4-15(22)9-18(14)23/h3-9,11H,10H2,1-2H3,(H,25,26).
What are the key properties of N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine has a molecular weight of 445.97 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 144814694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).