methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride

C15H21ClN6O3S — CID 120933901

IUPACmethyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1nnc(NC(=O)C2(n3cccn3)CCNCC2)s1.Cl
InChIInChI=1S/C15H20N6O3S.ClH/c1-24-12(22)4-3-11-19-20-14(25-11)18-13(23)15(5-8-16-9-6-15)21-10-2-7-17-21;/h2,7,10,16H,3-6,8-9H2,1H3,(H,18,20,23);1H
InChIKeyNWFNGSCQDANPTO-UHFFFAOYSA-N
MW400.89 g/mol
LogP0.98
Rot. Bonds6

About methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride

methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride (PubChem CID 120933901) has the molecular formula C15H21ClN6O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride
PubChem CID120933901
Molecular FormulaC15H21ClN6O3S
Molecular Weight400.89 g/mol
Exact Mass400.11
IUPAC Namemethyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride
SMILESCOC(=O)CCc1nnc(NC(=O)C2(n3cccn3)CCNCC2)s1.Cl
InChIInChI=1S/C15H20N6O3S.ClH/c1-24-12(22)4-3-11-19-20-14(25-11)18-13(23)15(5-8-16-9-6-15)21-10-2-7-17-21;/h2,7,10,16H,3-6,8-9H2,1H3,(H,18,20,23);1H
InChIKeyNWFNGSCQDANPTO-UHFFFAOYSA-N
XLogP0.98
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]acetate;hydrochloride
CID 120924676
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120920278
N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120934852
methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
CID 99776344
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120924970
N-(5-tert-butyl-1,3-thiazol-2-yl)-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120930905
methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate
CID 167911410
methyl 2-[[4-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]benzoyl]amino]acetate
CID 120919843
dimethyl 5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 120917447
methyl 2-[3-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]phenoxy]acetate
CID 120922883
N-(1-methylpyrazol-4-yl)-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120925026
N-(4-ethylphenyl)-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120917507

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride (CID 120933901) is methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride is COC(=O)CCc1nnc(NC(=O)C2(n3cccn3)CCNCC2)s1.Cl.
What is the InChIKey of methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride?
The InChIKey is NWFNGSCQDANPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S.ClH/c1-24-12(22)4-3-11-19-20-14(25-11)18-13(23)15(5-8-16-9-6-15)21-10-2-7-17-21;/h2,7,10,16H,3-6,8-9H2,1H3,(H,18,20,23);1H.
What are the key properties of methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride?
methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride is sourced from PubChem (CID 120933901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).