3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide

C21H18N4O2S — CID 90353946

IUPAC3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)NCc2csc(-c3ccccc3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H18N4O2S/c1-27-19-9-15(7-8-18(19)16-10-23-24-11-16)20(26)22-12-17-13-28-21(25-17)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyIOWMDCFGYMFPDV-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.14
Rot. Bonds6

About 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide

3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 90353946) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide
PubChem CID90353946
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)NCc2csc(-c3ccccc3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H18N4O2S/c1-27-19-9-15(7-8-18(19)16-10-23-24-11-16)20(26)22-12-17-13-28-21(25-17)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyIOWMDCFGYMFPDV-UHFFFAOYSA-N
XLogP4.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 127033538
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CID 46942809
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CID 124085686
CID 124085686
CID 131635879
CID 131635879
CID 131635885
CID 131635885
CID 45498892
CID 45498892
CID 162668430
CID 162668430
CID 71795402
CID 71795402
CID 76151126
CID 76151126
CID 91630369
CID 91630369

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide (CID 90353946) is 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)NCc2csc(-c3ccccc3)n2)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is IOWMDCFGYMFPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-27-19-9-15(7-8-18(19)16-10-23-24-11-16)20(26)22-12-17-13-28-21(25-17)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide?
3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 390.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 90353946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).