ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

C21H29N3O4S — CID 42317512

IUPACethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccc(C)s2)CC3)CC1
InChIInChI=1S/C21H29N3O4S/c1-3-28-20(27)24-12-10-23(11-13-24)18(25)16-14-21(16)6-8-22(9-7-21)19(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3/t16-/m1/s1
InChIKeyAEAYKUAHRYLJQT-MRXNPFEDSA-N
MW419.55 g/mol
LogP2.60
Rot. Bonds3

About ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42317512) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
PubChem CID42317512
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccc(C)s2)CC3)CC1
InChIInChI=1S/C21H29N3O4S/c1-3-28-20(27)24-12-10-23(11-13-24)18(25)16-14-21(16)6-8-22(9-7-21)19(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3/t16-/m1/s1
InChIKeyAEAYKUAHRYLJQT-MRXNPFEDSA-N
XLogP2.60
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (CID 42317512) is ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccc(C)s2)CC3)CC1.
What is the InChIKey of ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is AEAYKUAHRYLJQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-3-28-20(27)24-12-10-23(11-13-24)18(25)16-14-21(16)6-8-22(9-7-21)19(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42317512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).