2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide

C27H24N4O2S — CID 24610569

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H24N4O2S/c32-25(18-33-19-26-29-23-13-7-8-14-24(23)34-26)28-15-22-17-31(16-20-9-3-1-4-10-20)30-27(22)21-11-5-2-6-12-21/h1-14,17H,15-16,18-19H2,(H,28,32)
InChIKeyFZYPTQBZVOLTQK-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.04
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide

2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 24610569) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID24610569
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H24N4O2S/c32-25(18-33-19-26-29-23-13-7-8-14-24(23)34-26)28-15-22-17-31(16-20-9-3-1-4-10-20)30-27(22)21-11-5-2-6-12-21/h1-14,17H,15-16,18-19H2,(H,28,32)
InChIKeyFZYPTQBZVOLTQK-UHFFFAOYSA-N
XLogP5.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 8944534
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550639
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 78862908
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 24617701
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 18283867
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-thiophen-3-ylethyl)acetamide
CID 46399966
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 26117124
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide (CID 24610569) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide is O=C(COCc1nc2ccccc2s1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is FZYPTQBZVOLTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c32-25(18-33-19-26-29-23-13-7-8-14-24(23)34-26)28-15-22-17-31(16-20-9-3-1-4-10-20)30-27(22)21-11-5-2-6-12-21/h1-14,17H,15-16,18-19H2,(H,28,32).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 24610569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).