1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea

C22H32N6OS — CID 47040363

IUPAC1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
SMILESCN1CCN(C(CNC(=O)Nc2ccc(N3CCCCC3)nc2)c2cccs2)CC1
InChIInChI=1S/C22H32N6OS/c1-26-11-13-27(14-12-26)19(20-6-5-15-30-20)17-24-22(29)25-18-7-8-21(23-16-18)28-9-3-2-4-10-28/h5-8,15-16,19H,2-4,9-14,17H2,1H3,(H2,24,25,29)
InChIKeyJRMMAPAAKKLINY-UHFFFAOYSA-N
MW428.61 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea

1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea (PubChem CID 47040363) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
PubChem CID47040363
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
SMILESCN1CCN(C(CNC(=O)Nc2ccc(N3CCCCC3)nc2)c2cccs2)CC1
InChIInChI=1S/C22H32N6OS/c1-26-11-13-27(14-12-26)19(20-6-5-15-30-20)17-24-22(29)25-18-7-8-21(23-16-18)28-9-3-2-4-10-28/h5-8,15-16,19H,2-4,9-14,17H2,1H3,(H2,24,25,29)
InChIKeyJRMMAPAAKKLINY-UHFFFAOYSA-N
XLogP3.24
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea with MolForge

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Related Compounds

1-(4-cyanophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 42951356
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 52501381
1-(3-chlorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 43004993
1-[2-(dimethylamino)-2-phenylethyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740490
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
5-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]pyrazine-2-carboxamide
CID 47007671
1-(2-ethoxyphenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55696370
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 47022400
2-methoxy-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94670619
1-(1-hydroxypropan-2-yl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 47221133
1-(2-hydroxypropyl)-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 47221090
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea (CID 47040363) is 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea is CN1CCN(C(CNC(=O)Nc2ccc(N3CCCCC3)nc2)c2cccs2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea?
The InChIKey is JRMMAPAAKKLINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-26-11-13-27(14-12-26)19(20-6-5-15-30-20)17-24-22(29)25-18-7-8-21(23-16-18)28-9-3-2-4-10-28/h5-8,15-16,19H,2-4,9-14,17H2,1H3,(H2,24,25,29).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea?
1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea has a molecular weight of 428.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 47040363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).