N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

C26H32N4OS — CID 24817325

IUPACN-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N4OS/c1-32-24-12-10-22(11-13-24)20-29-18-15-23(16-19-29)30-25(14-17-27-30)28-26(31)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17,23H,5,8-9,15-16,18-20H2,1H3,(H,28,31)
InChIKeyFVXJBIBSUXZZOB-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.40
Rot. Bonds9

About N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 24817325) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
PubChem CID24817325
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC NameN-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCSc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N4OS/c1-32-24-12-10-22(11-13-24)20-29-18-15-23(16-19-29)30-25(14-17-27-30)28-26(31)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17,23H,5,8-9,15-16,18-20H2,1H3,(H,28,31)
InChIKeyFVXJBIBSUXZZOB-UHFFFAOYSA-N
XLogP5.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-{1-[3-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
CID 24790104
N-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24790106
N-{1-[1-(4-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790157
N-[2-[1-(2-methylbenzyl)-4-piperidyl]pyrazol-3-yl]-4-phenyl-butyramide
CID 24790158
N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24790481
N-[1-(1-benzyl-4-piperidinyl)-1H-pyrazol-5-yl]-4-phenylbutanamide
CID 24790604
N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24790657
N-(1-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide
CID 24790768
N-[2-[1-(4-isobutylbenzyl)-4-piperidyl]pyrazol-3-yl]cyclopentanecarboxamide
CID 24791278
2-methyl-N-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24791730
N-(1-{1-[(dimethylamino)sulfonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24792053
N-[2-[1-(1-cyclohex-3-enylmethyl)-4-piperidinyl]-3-pyrazolyl]benzamide
CID 24792982

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 24817325) is N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is CSc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The InChIKey is FVXJBIBSUXZZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-32-24-12-10-22(11-13-24)20-29-18-15-23(16-19-29)30-25(14-17-27-30)28-26(31)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17,23H,5,8-9,15-16,18-20H2,1H3,(H,28,31).
What are the key properties of N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 448.64 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 24817325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).