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

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

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Related Compounds

methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate
CID 15391219
methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]cyclohexyl]propanoate
CID 18969415
2-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]oxyacetic acid
CID 18969450
methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate
CID 18969424
methyl 2-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]phenoxy]acetate
CID 15391223
5-piperidin-4-yl-1,3,4-thiadiazole-2-carboxylic acid
CID 83886040
propan-2-yl 3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoate
CID 67844937
methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate
CID 105466730
methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
CID 67802926
methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
CID 67844736
methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride
CID 67643198
methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride
CID 67844901

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).