2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide

C21H21N5OS2 — CID 78806668

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N5OS2/c1-25(2)16-9-7-15(8-10-16)13-26-19(11-12-22-26)24-20(27)14-28-21-23-17-5-3-4-6-18(17)29-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyGRWVFXWGODXFPU-UHFFFAOYSA-N
MW423.57 g/mol
LogP4.34
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide (PubChem CID 78806668) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
PubChem CID78806668
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N5OS2/c1-25(2)16-9-7-15(8-10-16)13-26-19(11-12-22-26)24-20(27)14-28-21-23-17-5-3-4-6-18(17)29-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyGRWVFXWGODXFPU-UHFFFAOYSA-N
XLogP4.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806733
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 34074010
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 78806761
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 627918
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78831536

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide (CID 78806668) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide is CN(C)c1ccc(Cn2nccc2NC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
The InChIKey is GRWVFXWGODXFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-25(2)16-9-7-15(8-10-16)13-26-19(11-12-22-26)24-20(27)14-28-21-23-17-5-3-4-6-18(17)29-21/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide has a molecular weight of 423.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 78806668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).