N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide

C27H33N3OS — CID 45208129

IUPACN-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
SMILESCC(Cc1ccsc1)NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H33N3OS/c1-21(17-24-13-16-32-20-24)29-25-11-14-30(15-12-25)26-9-7-22(8-10-26)18-27(31)28-19-23-5-3-2-4-6-23/h2-10,13,16,20-21,25,29H,11-12,14-15,17-19H2,1H3,(H,28,31)
InChIKeyOZBZOYBGXHJFHY-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.80
Rot. Bonds9

About N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide

N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide (PubChem CID 45208129) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
PubChem CID45208129
Molecular FormulaC27H33N3OS
Molecular Weight447.65 g/mol
Exact Mass447.23
IUPAC NameN-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
SMILESCC(Cc1ccsc1)NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H33N3OS/c1-21(17-24-13-16-32-20-24)29-25-11-14-30(15-12-25)26-9-7-22(8-10-26)18-27(31)28-19-23-5-3-2-4-6-23/h2-10,13,16,20-21,25,29H,11-12,14-15,17-19H2,1H3,(H,28,31)
InChIKeyOZBZOYBGXHJFHY-UHFFFAOYSA-N
XLogP4.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-[4-[4-[[(2S)-1-thiophen-3-ylpropan-2-yl]amino]piperidin-1-yl]phenyl]benzamide
CID 42246985
1-ethyl-N-(1-thiophen-3-ylpropan-2-yl)piperidin-4-amine
CID 54953167
1-(2-methylpropyl)-N-(1-thiophen-3-ylpropan-2-yl)piperidin-4-amine
CID 103777050
methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
CID 126464692
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358
1-[4-[[(2R)-1-phenylpropan-2-yl]amino]piperidin-1-yl]ethanone
CID 94923523
N-[1-(4-hydroxyphenyl)piperidin-4-yl]-2-phenylacetamide
CID 171351771
2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 45169754
N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
CID 26328924
N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55854816
N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide
CID 74499135
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide (CID 45208129) is N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide is CC(Cc1ccsc1)NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide?
The InChIKey is OZBZOYBGXHJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-21(17-24-13-16-32-20-24)29-25-11-14-30(15-12-25)26-9-7-22(8-10-26)18-27(31)28-19-23-5-3-2-4-6-23/h2-10,13,16,20-21,25,29H,11-12,14-15,17-19H2,1H3,(H,28,31).
What are the key properties of N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide?
N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide has a molecular weight of 447.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 45208129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).