2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide

C21H24N2O2S2 — CID 46557284

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide
SMILESCC(OCCCNC(=O)CSCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H24N2O2S2/c1-16(17-8-3-2-4-9-17)25-13-7-12-22-20(24)14-26-15-21-23-18-10-5-6-11-19(18)27-21/h2-6,8-11,16H,7,12-15H2,1H3,(H,22,24)
InChIKeyXLTSLWATWIYIGP-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.81
Rot. Bonds10

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide (PubChem CID 46557284) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide
PubChem CID46557284
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide
SMILESCC(OCCCNC(=O)CSCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H24N2O2S2/c1-16(17-8-3-2-4-9-17)25-13-7-12-22-20(24)14-26-15-21-23-18-10-5-6-11-19(18)27-21/h2-6,8-11,16H,7,12-15H2,1H3,(H,22,24)
InChIKeyXLTSLWATWIYIGP-UHFFFAOYSA-N
XLogP4.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55386745
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391205
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
CID 43011852
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462211
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(2-methoxy-3-pyridinyl)methyl]acetamide
CID 37486020
2-(methylamino)-N-[3-(1-phenylethoxy)propyl]acetamide;hydrochloride
CID 119693834
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 30284047
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748506

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide (CID 46557284) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide is CC(OCCCNC(=O)CSCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide?
The InChIKey is XLTSLWATWIYIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-16(17-8-3-2-4-9-17)25-13-7-12-22-20(24)14-26-15-21-23-18-10-5-6-11-19(18)27-21/h2-6,8-11,16H,7,12-15H2,1H3,(H,22,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide has a molecular weight of 400.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide is sourced from PubChem (CID 46557284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).