N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide

C25H28N4O2S — CID 47043552

IUPACN-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(=O)CSC(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C25H28N4O2S/c1-28-17-21(16-26-28)25(31)27-22-12-14-29(15-13-22)23(30)18-32-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22,24H,12-15,18H2,1H3,(H,27,31)
InChIKeyUPEVWWFBOLSSAN-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.66
Rot. Bonds7

About N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide

N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 47043552) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID47043552
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(=O)CSC(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C25H28N4O2S/c1-28-17-21(16-26-28)25(31)27-22-12-14-29(15-13-22)23(30)18-32-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22,24H,12-15,18H2,1H3,(H,27,31)
InChIKeyUPEVWWFBOLSSAN-UHFFFAOYSA-N
XLogP3.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
N-[1-(2-acetamido-3-phenylprop-2-enoyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 76862313
1-methyl-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 47043568
N-[1-[(4R)-3-benzoyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55941004
N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55787857
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043589
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
CID 119950991
N-[1-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043575
N-[1-[2-(methylamino)acetyl]piperidin-4-yl]benzamide
CID 119698218
N-[1-[1-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 51091043
2-methyl-N-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 39510641
1-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 47170090

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide (CID 47043552) is N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2CCN(C(=O)CSC(c3ccccc3)c3ccccc3)CC2)cn1.
What is the InChIKey of N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is UPEVWWFBOLSSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-28-17-21(16-26-28)25(31)27-22-12-14-29(15-13-22)23(30)18-32-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22,24H,12-15,18H2,1H3,(H,27,31).
What are the key properties of N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 47043552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).