3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide

C21H23N3O2S — CID 56579379

IUPAC3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide
SMILESCc1ccc2nc(NC(=O)C(NC(=O)CC(C)C)c3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O2S/c1-13(2)11-18(25)23-19(15-7-5-4-6-8-15)20(26)24-21-22-16-10-9-14(3)12-17(16)27-21/h4-10,12-13,19H,11H2,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyXTQJOENBPKWRMT-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.45
Rot. Bonds6

About 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide

3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide (PubChem CID 56579379) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide
PubChem CID56579379
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide
SMILESCc1ccc2nc(NC(=O)C(NC(=O)CC(C)C)c3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O2S/c1-13(2)11-18(25)23-19(15-7-5-4-6-8-15)20(26)24-21-22-16-10-9-14(3)12-17(16)27-21/h4-10,12-13,19H,11H2,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyXTQJOENBPKWRMT-UHFFFAOYSA-N
XLogP4.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide with MolForge

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Related Compounds

N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
CID 107470948
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9457701
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide?
The IUPAC name of 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide (CID 56579379) is 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide is Cc1ccc2nc(NC(=O)C(NC(=O)CC(C)C)c3ccccc3)sc2c1.
What is the InChIKey of 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide?
The InChIKey is XTQJOENBPKWRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13(2)11-18(25)23-19(15-7-5-4-6-8-15)20(26)24-21-22-16-10-9-14(3)12-17(16)27-21/h4-10,12-13,19H,11H2,1-3H3,(H,23,25)(H,22,24,26).
What are the key properties of 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide?
3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide has a molecular weight of 381.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide is sourced from PubChem (CID 56579379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).