methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate

C18H28N4O3S — CID 18969401

IUPACmethyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(NC(=O)c2nnc(C3CCNCC3)s2)CC1
InChIInChI=1S/C18H28N4O3S/c1-25-15(23)7-4-12-2-5-14(6-3-12)20-16(24)18-22-21-17(26-18)13-8-10-19-11-9-13/h12-14,19H,2-11H2,1H3,(H,20,24)
InChIKeyFJHOQKMTZVWZDY-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.25
Rot. Bonds6

About methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate

methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate (PubChem CID 18969401) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate
PubChem CID18969401
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Namemethyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(NC(=O)c2nnc(C3CCNCC3)s2)CC1
InChIInChI=1S/C18H28N4O3S/c1-25-15(23)7-4-12-2-5-14(6-3-12)20-16(24)18-22-21-17(26-18)13-8-10-19-11-9-13/h12-14,19H,2-11H2,1H3,(H,20,24)
InChIKeyFJHOQKMTZVWZDY-UHFFFAOYSA-N
XLogP2.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate (CID 18969401) is methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate is COC(=O)CCC1CCC(NC(=O)c2nnc(C3CCNCC3)s2)CC1.
What is the InChIKey of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate?
The InChIKey is FJHOQKMTZVWZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-25-15(23)7-4-12-2-5-14(6-3-12)20-16(24)18-22-21-17(26-18)13-8-10-19-11-9-13/h12-14,19H,2-11H2,1H3,(H,20,24).
What are the key properties of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate?
methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate has a molecular weight of 380.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate is sourced from PubChem (CID 18969401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).