N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C21H23N3O3S — CID 4811593

IUPACN-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2nc3ccccc3s2)C(C)C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-27-15-11-9-14(10-12-15)19(25)23-18(13(2)3)20(26)24-21-22-16-7-5-6-8-17(16)28-21/h5-13,18H,4H2,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyBWMPHGOCVYYNOI-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.09
Rot. Bonds7

About N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 4811593) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID4811593
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)Nc2nc3ccccc3s2)C(C)C)cc1
InChIInChI=1S/C21H23N3O3S/c1-4-27-15-11-9-14(10-12-15)19(25)23-18(13(2)3)20(26)24-21-22-16-7-5-6-8-17(16)28-21/h5-13,18H,4H2,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyBWMPHGOCVYYNOI-UHFFFAOYSA-N
XLogP4.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41229774
4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55943486
4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 4532747
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8882955
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 15945145
4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3978725
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
4-ethoxy-N-[(2S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl]benzamide
CID 35036553
N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 4811593) is N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)Nc2nc3ccccc3s2)C(C)C)cc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is BWMPHGOCVYYNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-15-11-9-14(10-12-15)19(25)23-18(13(2)3)20(26)24-21-22-16-7-5-6-8-17(16)28-21/h5-13,18H,4H2,1-3H3,(H,23,25)(H,22,24,26).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 397.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 4811593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).