(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid

C15H18N2O3S — CID 126451493

IUPAC(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid
SMILESCCC[C@H](CC(=O)O)NC(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C15H18N2O3S/c1-3-4-11(8-14(18)19)17-15(20)10-5-6-12-13(7-10)21-9(2)16-12/h5-7,11H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeyIDPIIHBBQCQQAK-LLVKDONJSA-N
MW306.39 g/mol
LogP2.98
Rot. Bonds6

About (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid

(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid (PubChem CID 126451493) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid
PubChem CID126451493
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid
SMILESCCC[C@H](CC(=O)O)NC(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C15H18N2O3S/c1-3-4-11(8-14(18)19)17-15(20)10-5-6-12-13(7-10)21-9(2)16-12/h5-7,11H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeyIDPIIHBBQCQQAK-LLVKDONJSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

2-amino-N-(1-methoxypentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 65349221
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
2-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazole-6-carboxamide
CID 51599963
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
(3S)-3-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 97328202
3-[(2-chloropyridine-4-carbonyl)amino]hexanoic acid
CID 103925925
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
CID 145100847
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 77084354

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid?
The IUPAC name of (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid (CID 126451493) is (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid?
The canonical SMILES for (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid is CCC[C@H](CC(=O)O)NC(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid?
The InChIKey is IDPIIHBBQCQQAK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-4-11(8-14(18)19)17-15(20)10-5-6-12-13(7-10)21-9(2)16-12/h5-7,11H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid?
(3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 126451493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).