1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea

C20H28N4OS — CID 86841659

IUPAC1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea
SMILESCC1CCN(C(CNC(=O)N(C)Cc2ccccn2)c2cccs2)CC1
InChIInChI=1S/C20H28N4OS/c1-16-8-11-24(12-9-16)18(19-7-5-13-26-19)14-22-20(25)23(2)15-17-6-3-4-10-21-17/h3-7,10,13,16,18H,8-9,11-12,14-15H2,1-2H3,(H,22,25)
InChIKeyKYCIOSUSFPSEOO-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.76
Rot. Bonds6

About 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea

1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea (PubChem CID 86841659) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea
PubChem CID86841659
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea
SMILESCC1CCN(C(CNC(=O)N(C)Cc2ccccn2)c2cccs2)CC1
InChIInChI=1S/C20H28N4OS/c1-16-8-11-24(12-9-16)18(19-7-5-13-26-19)14-22-20(25)23(2)15-17-6-3-4-10-21-17/h3-7,10,13,16,18H,8-9,11-12,14-15H2,1-2H3,(H,22,25)
InChIKeyKYCIOSUSFPSEOO-UHFFFAOYSA-N
XLogP3.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 125447291
1-methyl-3-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)urea
CID 125447292
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyridine-2-carboxamide
CID 43006358
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969967
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
1-methyl-3-[(2S)-2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1-(1,2-oxazol-3-ylmethyl)urea
CID 125438725
(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30523490
N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205687
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323449
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777
2-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide;dihydrochloride
CID 119946151
1-methyl-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxopyridazine-3-carboxamide
CID 34942270

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea (CID 86841659) is 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea is CC1CCN(C(CNC(=O)N(C)Cc2ccccn2)c2cccs2)CC1.
What is the InChIKey of 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea?
The InChIKey is KYCIOSUSFPSEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16-8-11-24(12-9-16)18(19-7-5-13-26-19)14-22-20(25)23(2)15-17-6-3-4-10-21-17/h3-7,10,13,16,18H,8-9,11-12,14-15H2,1-2H3,(H,22,25).
What are the key properties of 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea?
1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea has a molecular weight of 372.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 86841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).