2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide

C22H18ClFN4O3S — CID 51701110

IUPAC2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide
SMILESCOc1ccc(-c2csc(-c3cc(NC(=O)c4c(F)cccc4Cl)n(C)n3)n2)cc1OC
InChIInChI=1S/C22H18ClFN4O3S/c1-28-19(26-21(29)20-13(23)5-4-6-14(20)24)10-15(27-28)22-25-16(11-32-22)12-7-8-17(30-2)18(9-12)31-3/h4-11H,1-3H3,(H,26,29)
InChIKeyXKNMXINOSZFHPU-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.27
Rot. Bonds6

About 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide

2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide (PubChem CID 51701110) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide
PubChem CID51701110
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide
SMILESCOc1ccc(-c2csc(-c3cc(NC(=O)c4c(F)cccc4Cl)n(C)n3)n2)cc1OC
InChIInChI=1S/C22H18ClFN4O3S/c1-28-19(26-21(29)20-13(23)5-4-6-14(20)24)10-15(27-28)22-25-16(11-32-22)12-7-8-17(30-2)18(9-12)31-3/h4-11H,1-3H3,(H,26,29)
InChIKeyXKNMXINOSZFHPU-UHFFFAOYSA-N
XLogP5.27
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
CID 25282155
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 28550562
N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 56726250
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589
N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide
CID 51701051
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-chloro-6-fluorobenzamide
CID 8502204
2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1259227
2,3-dichloro-N-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 55791886
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 21105221
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690991
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 4009017

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide (CID 51701110) is 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide is COc1ccc(-c2csc(-c3cc(NC(=O)c4c(F)cccc4Cl)n(C)n3)n2)cc1OC.
What is the InChIKey of 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide?
The InChIKey is XKNMXINOSZFHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-28-19(26-21(29)20-13(23)5-4-6-14(20)24)10-15(27-28)22-25-16(11-32-22)12-7-8-17(30-2)18(9-12)31-3/h4-11H,1-3H3,(H,26,29).
What are the key properties of 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide?
2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide has a molecular weight of 472.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-6-fluorobenzamide is sourced from PubChem (CID 51701110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).