2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide

C21H21N5O3S — CID 30526588

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
SMILESCN(CC(=O)NCCc1ccc(-n2cccn2)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H21N5O3S/c1-25(21-18-5-2-3-6-19(18)30(28,29)24-21)15-20(27)22-13-11-16-7-9-17(10-8-16)26-14-4-12-23-26/h2-10,12,14H,11,13,15H2,1H3,(H,22,27)
InChIKeyQUJUFQBDAYBSOV-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.61
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide (PubChem CID 30526588) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
PubChem CID30526588
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
SMILESCN(CC(=O)NCCc1ccc(-n2cccn2)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H21N5O3S/c1-25(21-18-5-2-3-6-19(18)30(28,29)24-21)15-20(27)22-13-11-16-7-9-17(10-8-16)26-14-4-12-23-26/h2-10,12,14H,11,13,15H2,1H3,(H,22,27)
InChIKeyQUJUFQBDAYBSOV-UHFFFAOYSA-N
XLogP1.61
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31420244
2-(2-oxo-1-pyridinyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 46604095
2-(2-chlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525810
2-(2-methoxyethylamino)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 119699721
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
CID 51204557
2-(4-methylphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 41412961
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
3-(2-ethoxyphenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 32707909
3-(furan-2-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 30102772
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 40714582
3-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 43045643

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide (CID 30526588) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide is CN(CC(=O)NCCc1ccc(-n2cccn2)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is QUJUFQBDAYBSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25(21-18-5-2-3-6-19(18)30(28,29)24-21)15-20(27)22-13-11-16-7-9-17(10-8-16)26-14-4-12-23-26/h2-10,12,14H,11,13,15H2,1H3,(H,22,27).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 30526588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).