ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate

C16H21N3O2S — CID 96578679

IUPACethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@H](Nc2nc3ccccc3s2)C1
InChIInChI=1S/C16H21N3O2S/c1-2-21-16(20)19-10-6-5-7-12(11-19)17-15-18-13-8-3-4-9-14(13)22-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyZWJGJCNXTRZFNO-LBPRGKRZSA-N
MW319.43 g/mol
LogP3.72
Rot. Bonds3

About ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate

ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate (PubChem CID 96578679) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
PubChem CID96578679
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@H](Nc2nc3ccccc3s2)C1
InChIInChI=1S/C16H21N3O2S/c1-2-21-16(20)19-10-6-5-7-12(11-19)17-15-18-13-8-3-4-9-14(13)22-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyZWJGJCNXTRZFNO-LBPRGKRZSA-N
XLogP3.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-ethylpiperidin-3-yl]-1,3-benzothiazol-2-amine
CID 51983203
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate
CID 9030687
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
CID 57059005
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544871
ethyl 1-[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156382
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate?
The IUPAC name of ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate (CID 96578679) is ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate is CCOC(=O)N1CCCC[C@H](Nc2nc3ccccc3s2)C1.
What is the InChIKey of ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate?
The InChIKey is ZWJGJCNXTRZFNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-21-16(20)19-10-6-5-7-12(11-19)17-15-18-13-8-3-4-9-14(13)22-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate?
ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 96578679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).