(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide

C16H21N3O2S — CID 31893063

IUPAC(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1nc2c(C)ccc(C)c2s1)C(C)C
InChIInChI=1S/C16H21N3O2S/c1-8(2)12(17-11(5)20)15(21)19-16-18-13-9(3)6-7-10(4)14(13)22-16/h6-8,12H,1-5H3,(H,17,20)(H,18,19,21)/t12-/m1/s1
InChIKeyARIPVWYNUKMMCI-GFCCVEGCSA-N
MW319.43 g/mol
LogP3.01
Rot. Bonds4

About (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide

(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 31893063) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID31893063
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1nc2c(C)ccc(C)c2s1)C(C)C
InChIInChI=1S/C16H21N3O2S/c1-8(2)12(17-11(5)20)15(21)19-16-18-13-9(3)6-7-10(4)14(13)22-16/h6-8,12H,1-5H3,(H,17,20)(H,18,19,21)/t12-/m1/s1
InChIKeyARIPVWYNUKMMCI-GFCCVEGCSA-N
XLogP3.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 18774937
(2S)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-imidazol-1-ylpropanamide
CID 95293239
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 76879382
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 55519003
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2093956
2-acetamido-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 24644803
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43989134
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 17100977
(4-iodo-7-methyl-1,3-benzothiazol-2-yl)carbamic acid
CID 174230517

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 31893063) is (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide is CC(=O)N[C@@H](C(=O)Nc1nc2c(C)ccc(C)c2s1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is ARIPVWYNUKMMCI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-8(2)12(17-11(5)20)15(21)19-16-18-13-9(3)6-7-10(4)14(13)22-16/h6-8,12H,1-5H3,(H,17,20)(H,18,19,21)/t12-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide?
(2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 319.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 31893063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).