(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide

C16H21ClN2O3S — CID 28662112

IUPAC(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCOC(C)(C)CCOc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1
InChIInChI=1S/C16H21ClN2O3S/c1-10(17)14(20)19-15-18-12-6-5-11(9-13(12)23-15)22-8-7-16(2,3)21-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19,20)/t10-/m1/s1
InChIKeyLZMKALXJODKIFE-SNVBAGLBSA-N
MW356.88 g/mol
LogP4.06
Rot. Bonds7

About (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide

(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 28662112) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID28662112
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCOC(C)(C)CCOc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1
InChIInChI=1S/C16H21ClN2O3S/c1-10(17)14(20)19-15-18-12-6-5-11(9-13(12)23-15)22-8-7-16(2,3)21-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19,20)/t10-/m1/s1
InChIKeyLZMKALXJODKIFE-SNVBAGLBSA-N
XLogP4.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
CID 28662124
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
CID 19213791
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide (CID 28662112) is (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide is COC(C)(C)CCOc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1.
What is the InChIKey of (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is LZMKALXJODKIFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-10(17)14(20)19-15-18-12-6-5-11(9-13(12)23-15)22-8-7-16(2,3)21-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide?
(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 356.88 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 28662112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).