4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide

C22H23N5O3S — CID 135856824

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H23N5O3S/c1-26(15-17-14-24-27(16-17)18-8-3-2-4-9-18)21(28)12-7-13-23-22-19-10-5-6-11-20(19)31(29,30)25-22/h2-6,8-11,14,16H,7,12-13,15H2,1H3,(H,23,25)
InChIKeyMZBHFKUKLOCPNL-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.35
Rot. Bonds7

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide (PubChem CID 135856824) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
PubChem CID135856824
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H23N5O3S/c1-26(15-17-14-24-27(16-17)18-8-3-2-4-9-18)21(28)12-7-13-23-22-19-10-5-6-11-20(19)31(29,30)25-22/h2-6,8-11,14,16H,7,12-13,15H2,1H3,(H,23,25)
InChIKeyMZBHFKUKLOCPNL-UHFFFAOYSA-N
XLogP2.35
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide
CID 135883720
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 135840288
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
4-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 8961676
3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
CID 136929273
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 24504644
2-(1H-indol-3-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950246
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
3-(2-chlorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47026270
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8962429
2-(4-acetylpiperazin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166202
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide (CID 135856824) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide?
The InChIKey is MZBHFKUKLOCPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-26(15-17-14-24-27(16-17)18-8-3-2-4-9-18)21(28)12-7-13-23-22-19-10-5-6-11-20(19)31(29,30)25-22/h2-6,8-11,14,16H,7,12-13,15H2,1H3,(H,23,25).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide has a molecular weight of 437.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 135856824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).