N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide

C22H19ClN4O3S — CID 55580424

IUPACN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)ccc1OCc1cscn1
InChIInChI=1S/C22H19ClN4O3S/c1-14-8-21(27(26-14)18-5-3-4-16(23)10-18)25-22(28)15-6-7-19(20(9-15)29-2)30-11-17-12-31-13-24-17/h3-10,12-13H,11H2,1-2H3,(H,25,28)
InChIKeyDYMLAEUJWUKCIA-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.13
Rot. Bonds7

About N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide

N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 55580424) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID55580424
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)ccc1OCc1cscn1
InChIInChI=1S/C22H19ClN4O3S/c1-14-8-21(27(26-14)18-5-3-4-16(23)10-18)25-22(28)15-6-7-19(20(9-15)29-2)30-11-17-12-31-13-24-17/h3-10,12-13H,11H2,1-2H3,(H,25,28)
InChIKeyDYMLAEUJWUKCIA-UHFFFAOYSA-N
XLogP5.13
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55658657
N-(3-iodophenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55585441
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55503341
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55583240
3-methoxy-N-[3-(2-methoxyethoxy)phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55878725
N-(4-iodophenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55577321
N-(2,4-dimethoxyphenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46577798
N-[5-chloro-2-(propylcarbamoyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55894721
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86860467
N-[6-(diethylamino)-3-pyridinyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55784199
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(methylsulfanylmethyl)benzamide
CID 55480086

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide (CID 55580424) is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide is COc1cc(C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)ccc1OCc1cscn1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is DYMLAEUJWUKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14-8-21(27(26-14)18-5-3-4-16(23)10-18)25-22(28)15-6-7-19(20(9-15)29-2)30-11-17-12-31-13-24-17/h3-10,12-13H,11H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 454.94 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 55580424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).