ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate

C13H24N2O3S — CID 97041197

IUPACethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C13H24N2O3S/c1-2-18-13(16)15-4-3-9-19-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyAEPXXMYGRBFPEY-LBPRGKRZSA-N
MW288.41 g/mol
LogP1.28
Rot. Bonds3

About ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate

ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate (PubChem CID 97041197) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
PubChem CID97041197
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCCSC[C@@H]1CN1CCOCC1
InChIInChI=1S/C13H24N2O3S/c1-2-18-13(16)15-4-3-9-19-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyAEPXXMYGRBFPEY-LBPRGKRZSA-N
XLogP1.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569164
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90569229
[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105367
5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90569093
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate (CID 97041197) is ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCCSC[C@@H]1CN1CCOCC1.
What is the InChIKey of ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
The InChIKey is AEPXXMYGRBFPEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-2-18-13(16)15-4-3-9-19-11-12(15)10-14-5-7-17-8-6-14/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate?
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 97041197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).