4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine

C26H32N4OS — CID 28957881

IUPAC4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine
SMILESCn1cc(CN2CCC(N3CCSCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C26H32N4OS/c1-28-19-22(20-29-13-11-23(12-14-29)30-15-17-32-18-16-30)26(27-28)21-7-9-25(10-8-21)31-24-5-3-2-4-6-24/h2-10,19,23H,11-18,20H2,1H3
InChIKeyHONHHFSPIZAFLJ-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.89
Rot. Bonds6

About 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine

4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine (PubChem CID 28957881) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine.

Molecular Properties

Compound Name4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine
PubChem CID28957881
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine
SMILESCn1cc(CN2CCC(N3CCSCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C26H32N4OS/c1-28-19-22(20-29-13-11-23(12-14-29)30-15-17-32-18-16-30)26(27-28)21-7-9-25(10-8-21)31-24-5-3-2-4-6-24/h2-10,19,23H,11-18,20H2,1H3
InChIKeyHONHHFSPIZAFLJ-UHFFFAOYSA-N
XLogP4.89
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 31106088
(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
CID 25455232
1-methyl-3-phenyl-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrazole
CID 74235992
[(2S)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 42244283
1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 167845906
2-[(2S)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 25274849
N,N-diethyl-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 91796696
4-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]thiomorpholine
CID 171335538
N-methyl-N-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 42453700
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]thiomorpholine
CID 171326906
1-(1-methoxypropan-2-yl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine
CID 91646987
ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250547

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine?
The IUPAC name of 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine (CID 28957881) is 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine.
What is the SMILES notation for 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine?
The canonical SMILES for 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine is Cn1cc(CN2CCC(N3CCSCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine?
The InChIKey is HONHHFSPIZAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-28-19-22(20-29-13-11-23(12-14-29)30-15-17-32-18-16-30)26(27-28)21-7-9-25(10-8-21)31-24-5-3-2-4-6-24/h2-10,19,23H,11-18,20H2,1H3.
What are the key properties of 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine?
4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine has a molecular weight of 448.64 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine is sourced from PubChem (CID 28957881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).