1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one

C25H35N3OS — CID 45188039

IUPAC1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
SMILESCc1ccc(CN2CCCC(CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1
InChIInChI=1S/C25H35N3OS/c1-21-9-11-24(30-21)20-27-13-5-8-23(19-27)10-12-25(29)28-16-14-26(15-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9,11,23H,5,8,10,12-20H2,1H3
InChIKeyWORNQRHTIKXJKP-UHFFFAOYSA-N
MW425.64 g/mol
LogP4.39
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one (PubChem CID 45188039) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
PubChem CID45188039
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one
SMILESCc1ccc(CN2CCCC(CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1
InChIInChI=1S/C25H35N3OS/c1-21-9-11-24(30-21)20-27-13-5-8-23(19-27)10-12-25(29)28-16-14-26(15-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9,11,23H,5,8,10,12-20H2,1H3
InChIKeyWORNQRHTIKXJKP-UHFFFAOYSA-N
XLogP4.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one with MolForge

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Related Compounds

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1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
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CID 23768554
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45187773
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1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-(2-fluorobenzoyl)piperidin-3-yl]propan-1-one
CID 26398707
1-(4-benzylpiperazin-1-yl)-3-(1-piperidin-4-ylpiperidin-3-yl)propan-1-one;dihydrochloride
CID 154899721
1-(4-benzylpiperazin-1-yl)-3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]propan-1-one
CID 45184157
1-(4-benzylpiperazin-1-yl)-3-[1-(cyclopentene-1-carbonyl)piperidin-3-yl]propan-1-one
CID 45205436
1-(4-benzylpiperazin-1-yl)-3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one (CID 45188039) is 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one is Cc1ccc(CN2CCCC(CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)s1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one?
The InChIKey is WORNQRHTIKXJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-21-9-11-24(30-21)20-27-13-5-8-23(19-27)10-12-25(29)28-16-14-26(15-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9,11,23H,5,8,10,12-20H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one has a molecular weight of 425.64 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45188039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).