N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide

C20H22N2O2S2 — CID 9469167

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
SMILESCCOc1ccc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-4-24-15-9-11-16(12-10-15)25-13-19(23)22(3)14(2)20-21-17-7-5-6-8-18(17)26-20/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyQBNFYZFEMBKWQA-CQSZACIVSA-N
MW386.54 g/mol
LogP5.01
Rot. Bonds7

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide (PubChem CID 9469167) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
PubChem CID9469167
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
SMILESCCOc1ccc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-4-24-15-9-11-16(12-10-15)25-13-19(23)22(3)14(2)20-21-17-7-5-6-8-18(17)26-20/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyQBNFYZFEMBKWQA-CQSZACIVSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 86912273
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 40987912
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 16563890
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide (CID 9469167) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide is CCOc1ccc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide?
The InChIKey is QBNFYZFEMBKWQA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-4-24-15-9-11-16(12-10-15)25-13-19(23)22(3)14(2)20-21-17-7-5-6-8-18(17)26-20/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide has a molecular weight of 386.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 9469167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).