methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate

C12H17ClN4O2S — CID 62867902

IUPACmethyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H17ClN4O2S/c1-19-9(18)5-8-20-12-15-10(13)14-11(16-12)17-6-3-2-4-7-17/h2-8H2,1H3
InChIKeyMZGIVAIGHOEOAJ-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate

methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate (PubChem CID 62867902) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
PubChem CID62867902
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Namemethyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H17ClN4O2S/c1-19-9(18)5-8-20-12-15-10(13)14-11(16-12)17-6-3-2-4-7-17/h2-8H2,1H3
InChIKeyMZGIVAIGHOEOAJ-UHFFFAOYSA-N
XLogP2.17
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate (CID 62867902) is methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate is COC(=O)CCSc1nc(Cl)nc(N2CCCCC2)n1.
What is the InChIKey of methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
The InChIKey is MZGIVAIGHOEOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-19-9(18)5-8-20-12-15-10(13)14-11(16-12)17-6-3-2-4-7-17/h2-8H2,1H3.
What are the key properties of methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate?
methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate has a molecular weight of 316.81 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 62867902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).