2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide

C21H23N3O2S — CID 42885729

IUPAC2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
SMILESCC(=O)NC(C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(C)C
InChIInChI=1S/C21H23N3O2S/c1-12(2)19(22-14(4)25)20(26)23-16-8-6-15(7-9-16)21-24-17-10-5-13(3)11-18(17)27-21/h5-12,19H,1-4H3,(H,22,25)(H,23,26)
InChIKeyZOHKHGRYGCKQFY-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.37
Rot. Bonds5

About 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide

2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide (PubChem CID 42885729) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
PubChem CID42885729
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
SMILESCC(=O)NC(C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(C)C
InChIInChI=1S/C21H23N3O2S/c1-12(2)19(22-14(4)25)20(26)23-16-8-6-15(7-9-16)21-24-17-10-5-13(3)11-18(17)27-21/h5-12,19H,1-4H3,(H,22,25)(H,23,26)
InChIKeyZOHKHGRYGCKQFY-UHFFFAOYSA-N
XLogP4.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25353707
2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 4884273
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 19533316
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814267
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide?
The IUPAC name of 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide (CID 42885729) is 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide.
What is the SMILES notation for 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide?
The canonical SMILES for 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide is CC(=O)NC(C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C(C)C.
What is the InChIKey of 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide?
The InChIKey is ZOHKHGRYGCKQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-12(2)19(22-14(4)25)20(26)23-16-8-6-15(7-9-16)21-24-17-10-5-13(3)11-18(17)27-21/h5-12,19H,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide?
2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide has a molecular weight of 381.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 42885729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).