N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine

C28H31ClN4O2S2 — CID 59632889

IUPACN-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
SMILESCN1CCC(N(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C28H31ClN4O2S2/c1-31-15-13-22(14-16-31)32(2)19-21-18-26(33(30-21)25-10-5-4-9-24(25)29)28-12-11-27(36-28)20-7-6-8-23(17-20)37(3,34)35/h4-12,17-18,22H,13-16,19H2,1-3H3
InChIKeyLYLXOMFJRLUCOX-UHFFFAOYSA-N
MW555.17 g/mol
LogP5.85
Rot. Bonds7

About N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine

N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine (PubChem CID 59632889) has the molecular formula C28H31ClN4O2S2 and a molecular weight of 555.17 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
PubChem CID59632889
Molecular FormulaC28H31ClN4O2S2
Molecular Weight555.17 g/mol
Exact Mass554.16
IUPAC NameN-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine
SMILESCN1CCC(N(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C28H31ClN4O2S2/c1-31-15-13-22(14-16-31)32(2)19-21-18-26(33(30-21)25-10-5-4-9-24(25)29)28-12-11-27(36-28)20-7-6-8-23(17-20)37(3,34)35/h4-12,17-18,22H,13-16,19H2,1-3H3
InChIKeyLYLXOMFJRLUCOX-UHFFFAOYSA-N
XLogP5.85
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.17
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
CID 68656182
(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
CID 68655824
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,N',N'-trimethyl-1-phenylethane-1,2-diamine
CID 59631639
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
CID 59631744
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4-(2-methoxyethyl)piperazine
CID 59632971
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
CID 59632540
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-methylpiperazine
CID 68655639
5-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-4H-triazole
CID 59631791
1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
CID 59633229
methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate
CID 59633433
2-[1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]-1H-indole
CID 59632109
[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-[1-[2-(dipropylamino)ethyl]piperidin-4-yl]methanone
CID 68655463

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine (CID 59632889) is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine is CN1CCC(N(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The InChIKey is LYLXOMFJRLUCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S2/c1-31-15-13-22(14-16-31)32(2)19-21-18-26(33(30-21)25-10-5-4-9-24(25)29)28-12-11-27(36-28)20-7-6-8-23(17-20)37(3,34)35/h4-12,17-18,22H,13-16,19H2,1-3H3.
What are the key properties of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine?
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine has a molecular weight of 555.17 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 59632889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).