azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid

C19H26N4O5S — CID 155879962

IUPACazetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid
SMILESO=C(N1CCC1)C1(n2cccn2)CCN(Cc2cccs2)CC1.O=CO.O=CO
InChIInChI=1S/C17H22N4OS.2CH2O2/c22-16(20-8-3-9-20)17(21-10-2-7-18-21)5-11-19(12-6-17)14-15-4-1-13-23-15;2*2-1-3/h1-2,4,7,10,13H,3,5-6,8-9,11-12,14H2;2*1H,(H,2,3)
InChIKeyOBHJDPPGMHQMCI-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.57
Rot. Bonds4

About azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid

azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid (PubChem CID 155879962) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid.

Molecular Properties

Compound Nameazetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid
PubChem CID155879962
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Nameazetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid
SMILESO=C(N1CCC1)C1(n2cccn2)CCN(Cc2cccs2)CC1.O=CO.O=CO
InChIInChI=1S/C17H22N4OS.2CH2O2/c22-16(20-8-3-9-20)17(21-10-2-7-18-21)5-11-19(12-6-17)14-15-4-1-13-23-15;2*2-1-3/h1-2,4,7,10,13H,3,5-6,8-9,11-12,14H2;2*1H,(H,2,3)
InChIKeyOBHJDPPGMHQMCI-UHFFFAOYSA-N
XLogP1.57
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-[1-[(5-methylthiophen-2-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone
CID 155872661
(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 155872921
1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-2-thiophen-3-ylethanone
CID 155877859
N-methyl-3-pyrazol-1-yl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxamide
CID 155879673
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
azetidin-1-yl-(1-methylsulfonyl-4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 155879258
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
[4-methyl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol
CID 104695288
[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 155877184
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
CID 166313321
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
CID 70726800

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid?
The IUPAC name of azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid (CID 155879962) is azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid.
What is the SMILES notation for azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid?
The canonical SMILES for azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid is O=C(N1CCC1)C1(n2cccn2)CCN(Cc2cccs2)CC1.O=CO.O=CO.
What is the InChIKey of azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid?
The InChIKey is OBHJDPPGMHQMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2CH2O2/c22-16(20-8-3-9-20)17(21-10-2-7-18-21)5-11-19(12-6-17)14-15-4-1-13-23-15;2*2-1-3/h1-2,4,7,10,13H,3,5-6,8-9,11-12,14H2;2*1H,(H,2,3).
What are the key properties of azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid?
azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid has a molecular weight of 422.51 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid is sourced from PubChem (CID 155879962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).