(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide

C20H22N2O2S2 — CID 125117635

IUPAC(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide
SMILESCCOc1ccc2nc(S[C@H](CC)C(=O)N(C)c3ccccc3)sc2c1
InChIInChI=1S/C20H22N2O2S2/c1-4-17(19(23)22(3)14-9-7-6-8-10-14)25-20-21-16-12-11-15(24-5-2)13-18(16)26-20/h6-13,17H,4-5H2,1-3H3/t17-/m1/s1
InChIKeyKEVKENATKVOTNR-QGZVFWFLSA-N
MW386.54 g/mol
LogP5.23
Rot. Bonds7

About (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide

(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide (PubChem CID 125117635) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide
PubChem CID125117635
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide
SMILESCCOc1ccc2nc(S[C@H](CC)C(=O)N(C)c3ccccc3)sc2c1
InChIInChI=1S/C20H22N2O2S2/c1-4-17(19(23)22(3)14-9-7-6-8-10-14)25-20-21-16-12-11-15(24-5-2)13-18(16)26-20/h6-13,17H,4-5H2,1-3H3/t17-/m1/s1
InChIKeyKEVKENATKVOTNR-QGZVFWFLSA-N
XLogP5.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
CID 1293447
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
(2R)-N-cyclopentyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982668
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41134136
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 4172156
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2235339
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44927601
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide?
The IUPAC name of (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide (CID 125117635) is (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide.
What is the SMILES notation for (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide?
The canonical SMILES for (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide is CCOc1ccc2nc(S[C@H](CC)C(=O)N(C)c3ccccc3)sc2c1.
What is the InChIKey of (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide?
The InChIKey is KEVKENATKVOTNR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-4-17(19(23)22(3)14-9-7-6-8-10-14)25-20-21-16-12-11-15(24-5-2)13-18(16)26-20/h6-13,17H,4-5H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide?
(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide has a molecular weight of 386.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide is sourced from PubChem (CID 125117635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).