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

C21H21N5O3S — CID 41156687

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21N5O3S/c1-15(16-7-9-17(10-8-16)26-12-11-22-14-26)23-20(27)13-25(2)21-18-5-3-4-6-19(18)30(28,29)24-21/h3-12,14-15H,13H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyVTSCRNBIGGABNH-HNNXBMFYSA-N
MW423.50 g/mol
LogP2.13
Rot. Bonds5

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (PubChem CID 41156687) 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-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
PubChem CID41156687
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21N5O3S/c1-15(16-7-9-17(10-8-16)26-12-11-22-14-26)23-20(27)13-25(2)21-18-5-3-4-6-19(18)30(28,29)24-21/h3-12,14-15H,13H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyVTSCRNBIGGABNH-HNNXBMFYSA-N
XLogP2.13
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(1-phenylethyl)acetamide
CID 51204557
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9482296
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30526588
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-methylindol-1-yl)acetamide
CID 47011380
N-[(1R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082928
N-[(1S)-3-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082924

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (CID 41156687) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is C[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is VTSCRNBIGGABNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-15(16-7-9-17(10-8-16)26-12-11-22-14-26)23-20(27)13-25(2)21-18-5-3-4-6-19(18)30(28,29)24-21/h3-12,14-15H,13H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 2.13, 5 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-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 41156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).