1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea

C26H33N3O2S — CID 123897715

IUPAC1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea
SMILESCC(=Cc1ccccc1)CN(CC1CCN(C(=O)C2CCC2)CC1)C(=O)Nc1cccs1
InChIInChI=1S/C26H33N3O2S/c1-20(17-21-7-3-2-4-8-21)18-29(26(31)27-24-11-6-16-32-24)19-22-12-14-28(15-13-22)25(30)23-9-5-10-23/h2-4,6-8,11,16-17,22-23H,5,9-10,12-15,18-19H2,1H3,(H,27,31)
InChIKeyOKAPWUYFJQXPAT-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.72
Rot. Bonds7

About 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea

1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea (PubChem CID 123897715) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea
PubChem CID123897715
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea
SMILESCC(=Cc1ccccc1)CN(CC1CCN(C(=O)C2CCC2)CC1)C(=O)Nc1cccs1
InChIInChI=1S/C26H33N3O2S/c1-20(17-21-7-3-2-4-8-21)18-29(26(31)27-24-11-6-16-32-24)19-22-12-14-28(15-13-22)25(30)23-9-5-10-23/h2-4,6-8,11,16-17,22-23H,5,9-10,12-15,18-19H2,1H3,(H,27,31)
InChIKeyOKAPWUYFJQXPAT-UHFFFAOYSA-N
XLogP5.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-N-[(E)-2-methyl-3-phenylprop-2-enyl]cyclohexanecarboxamide
CID 42705625
3-benzyl-1-(2-methyl-3-phenylprop-2-enyl)-1-(piperidin-4-ylmethyl)urea
CID 1059033
N-benzyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]cyclopentanecarboxamide
CID 42697729
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-phenylurea
CID 42697732
N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
CID 42705608
[1-(cyclobutanecarbonyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394397
1-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113003840
N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]-N-(2-methyl-3-phenylprop-2-enyl)octanamide
CID 3653521
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
[4-(benzenesulfonylmethyl)piperidin-1-yl]-cyclopentylmethanone
CID 110661946
(2S)-2-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-methylamino]-2-thiophen-2-ylacetic acid
CID 97281771
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea?
The IUPAC name of 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea (CID 123897715) is 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea is CC(=Cc1ccccc1)CN(CC1CCN(C(=O)C2CCC2)CC1)C(=O)Nc1cccs1.
What is the InChIKey of 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea?
The InChIKey is OKAPWUYFJQXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-20(17-21-7-3-2-4-8-21)18-29(26(31)27-24-11-6-16-32-24)19-22-12-14-28(15-13-22)25(30)23-9-5-10-23/h2-4,6-8,11,16-17,22-23H,5,9-10,12-15,18-19H2,1H3,(H,27,31).
What are the key properties of 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea?
1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea has a molecular weight of 451.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-1-(2-methyl-3-phenylprop-2-enyl)-3-thiophen-2-ylurea is sourced from PubChem (CID 123897715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).