2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

C20H28N4O2S — CID 55621527

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H28N4O2S/c1-2-21-18(25)15-23-11-6-12-24(14-13-23)20(26)10-5-9-19-22-16-7-3-4-8-17(16)27-19/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,25)
InChIKeyOOCCPHJWGARAKB-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.29
Rot. Bonds7

About 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide

2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (PubChem CID 55621527) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
PubChem CID55621527
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H28N4O2S/c1-2-21-18(25)15-23-11-6-12-24(14-13-23)20(26)10-5-9-19-22-16-7-3-4-8-17(16)27-19/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,25)
InChIKeyOOCCPHJWGARAKB-UHFFFAOYSA-N
XLogP2.29
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
CID 20918556
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide (CID 55621527) is 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCCN(C(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
The InChIKey is OOCCPHJWGARAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-2-21-18(25)15-23-11-6-12-24(14-13-23)20(26)10-5-9-19-22-16-7-3-4-8-17(16)27-19/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,25).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide?
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide has a molecular weight of 388.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 55621527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).