methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate

C16H28N2O2S — CID 103967792

IUPACmethyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C16H28N2O2S/c1-12(2)9-13(14(19)20-3)18-15-17-10-16(11-21-15)7-5-4-6-8-16/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyWRIIAPQQXPKHKI-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.22
Rot. Bonds4

About methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate

methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate (PubChem CID 103967792) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate
PubChem CID103967792
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Namemethyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C16H28N2O2S/c1-12(2)9-13(14(19)20-3)18-15-17-10-16(11-21-15)7-5-4-6-8-16/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyWRIIAPQQXPKHKI-UHFFFAOYSA-N
XLogP3.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-4-methylpentanoate
CID 61666817
Methyl 2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-4-methylpentanoate
CID 61666818
Methyl 4-methyl-2-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]pentanoate
CID 61666911
Methyl 4-methyl-2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]pentanoate
CID 61666912
methyl 4-methyl-2-[(5-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
CID 65035886
methyl 4-methyl-2-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]pentanoate
CID 79246385
methyl 4-methyl-2-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]pentanoate
CID 83186717
Ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)propanoate
CID 103967746
Methyl 3-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)butanoate
CID 103967791
methyl 2-[(4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-4-methylpentanoate
CID 104107909
Methyl 2-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]-3-methylbutanoate
CID 106250522
Methyl 2-[(5,5-diethyl-4,6-dihydro-1,3-thiazin-2-yl)amino]-4-methylpentanoate
CID 106250525

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate (CID 103967792) is methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate is COC(=O)C(CC(C)C)NC1=NCC2(CCCCC2)CS1.
What is the InChIKey of methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate?
The InChIKey is WRIIAPQQXPKHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-12(2)9-13(14(19)20-3)18-15-17-10-16(11-21-15)7-5-4-6-8-16/h12-13H,4-11H2,1-3H3,(H,17,18).
What are the key properties of methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate?
methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate has a molecular weight of 312.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)pentanoate is sourced from PubChem (CID 103967792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).