N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide

C20H21N3O2S — CID 46291137

IUPACN-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1cc(NC(=O)CC(C)C)cc2sc(NC(=O)c3ccccc3)nc12
InChIInChI=1S/C20H21N3O2S/c1-12(2)9-17(24)21-15-10-13(3)18-16(11-15)26-20(22-18)23-19(25)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyRKDCZPSADSVSOD-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.84
Rot. Bonds5

About N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide

N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46291137) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
PubChem CID46291137
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1cc(NC(=O)CC(C)C)cc2sc(NC(=O)c3ccccc3)nc12
InChIInChI=1S/C20H21N3O2S/c1-12(2)9-17(24)21-15-10-13(3)18-16(11-15)26-20(22-18)23-19(25)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyRKDCZPSADSVSOD-UHFFFAOYSA-N
XLogP4.84
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325926
N-[6-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325627
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)-4-propan-2-ylbenzamide
CID 91680411
N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325634
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 46291081
4-fluoro-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)benzamide
CID 91680520
N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
CID 4059054

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide (CID 46291137) is N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide is Cc1cc(NC(=O)CC(C)C)cc2sc(NC(=O)c3ccccc3)nc12.
What is the InChIKey of N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is RKDCZPSADSVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12(2)9-17(24)21-15-10-13(3)18-16(11-15)26-20(22-18)23-19(25)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H,21,24)(H,22,23,25).
What are the key properties of N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide?
N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 367.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46291137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).