N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H18FN3O2S2 — CID 18228720

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3sc(COc4ccc(F)cc4)nc3C)sc2c1
InChIInChI=1S/C21H18FN3O2S2/c1-11-8-12(2)18-16(9-11)28-21(24-18)25-20(26)19-13(3)23-17(29-19)10-27-15-6-4-14(22)5-7-15/h4-9H,10H2,1-3H3,(H,24,25,26)
InChIKeyAAHXQEDLAAQONF-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.65
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 18228720) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID18228720
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3sc(COc4ccc(F)cc4)nc3C)sc2c1
InChIInChI=1S/C21H18FN3O2S2/c1-11-8-12(2)18-16(9-11)28-21(24-18)25-20(26)19-13(3)23-17(29-19)10-27-15-6-4-14(22)5-7-15/h4-9H,10H2,1-3H3,(H,24,25,26)
InChIKeyAAHXQEDLAAQONF-UHFFFAOYSA-N
XLogP5.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
N-(2-chloro-4-methylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616440
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide
CID 16616704
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382
N-(2,3-dichlorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 31071480
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 16616389
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935
2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 18228720) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1cc(C)c2nc(NC(=O)c3sc(COc4ccc(F)cc4)nc3C)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is AAHXQEDLAAQONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-11-8-12(2)18-16(9-11)28-21(24-18)25-20(26)19-13(3)23-17(29-19)10-27-15-6-4-14(22)5-7-15/h4-9H,10H2,1-3H3,(H,24,25,26).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18228720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).