ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate

C14H25NO3S — CID 107456942

IUPACethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C14H25NO3S/c1-4-18-13(17)6-5-12(16)11-15-8-7-14(2,3)19-10-9-15/h4-11H2,1-3H3
InChIKeyKGRTZVGTHGGSEB-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.12
Rot. Bonds6

About ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate

ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate (PubChem CID 107456942) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate
PubChem CID107456942
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Nameethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C14H25NO3S/c1-4-18-13(17)6-5-12(16)11-15-8-7-14(2,3)19-10-9-15/h4-11H2,1-3H3
InChIKeyKGRTZVGTHGGSEB-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7,7-dimethyl-1,4-thiazepan-4-yl)acetamide
CID 107271958
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
ethyl 5-(4-cyclopropylpiperazin-1-yl)-4-oxopentanoate
CID 103484200
ethyl 5-[4-(methoxymethyl)piperidin-1-yl]-4-oxopentanoate
CID 103484490
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
ethyl 2-(7-azaspiro[3.5]nonan-7-yl)acetate
CID 71244403
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
CID 107405359
ethyl 5-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxopentanoate
CID 103484577
ethyl 5-(3-aminopiperidin-1-yl)-4-oxopentanoate
CID 103484354
ethyl 4-(4-ethyl-4-methylpiperidin-1-yl)-4-oxobutanoate
CID 62614238
ethyl 5-(3-hydroxy-4-methylpiperidin-1-yl)-4-oxopentanoate
CID 103484627
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate (CID 107456942) is ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate is CCOC(=O)CCC(=O)CN1CCSC(C)(C)CC1.
What is the InChIKey of ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate?
The InChIKey is KGRTZVGTHGGSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-18-13(17)6-5-12(16)11-15-8-7-14(2,3)19-10-9-15/h4-11H2,1-3H3.
What are the key properties of ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate?
ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate has a molecular weight of 287.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-oxopentanoate is sourced from PubChem (CID 107456942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).