2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide

C18H19N3O2S3 — CID 9006489

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C18H19N3O2S3/c1-2-21(11-16(22)19-10-13-6-5-9-24-13)17(23)12-25-18-20-14-7-3-4-8-15(14)26-18/h3-9H,2,10-12H2,1H3,(H,19,22)
InChIKeyZZFPCXBQLAQGDF-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.61
Rot. Bonds8

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 9006489) has the molecular formula C18H19N3O2S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID9006489
Molecular FormulaC18H19N3O2S3
Molecular Weight405.57 g/mol
Exact Mass405.06
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C18H19N3O2S3/c1-2-21(11-16(22)19-10-13-6-5-9-24-13)17(23)12-25-18-20-14-7-3-4-8-15(14)26-18/h3-9H,2,10-12H2,1H3,(H,19,22)
InChIKeyZZFPCXBQLAQGDF-UHFFFAOYSA-N
XLogP3.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127
2-[ethyl-[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55835867
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169
N-ethyl-2-naphthalen-1-yl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 8960860
N-ethyl-2-(4-oxoquinazolin-3-yl)-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 9287080
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,2-diphenylacetamide
CID 4782981
2-[ethyl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 43008563
2-[ethyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 9014733
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-thiophen-2-ylethyl)acetamide
CID 16539608
2-[ethyl-[2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55399883

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 9006489) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide is CCN(CC(=O)NCc1cccs1)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZZFPCXBQLAQGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S3/c1-2-21(11-16(22)19-10-13-6-5-9-24-13)17(23)12-25-18-20-14-7-3-4-8-15(14)26-18/h3-9H,2,10-12H2,1H3,(H,19,22).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 405.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 9006489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).