3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea

C22H26N4O2S — CID 167782243

IUPAC3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESCC(=O)N1CCC(NC(=O)N(Cc2ccc3[nH]ccc3c2)Cc2cccs2)CC1
InChIInChI=1S/C22H26N4O2S/c1-16(27)25-10-7-19(8-11-25)24-22(28)26(15-20-3-2-12-29-20)14-17-4-5-21-18(13-17)6-9-23-21/h2-6,9,12-13,19,23H,7-8,10-11,14-15H2,1H3,(H,24,28)
InChIKeyOQGOMXWPYXDPNF-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.95
Rot. Bonds5

About 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea

3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 167782243) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea
PubChem CID167782243
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea
SMILESCC(=O)N1CCC(NC(=O)N(Cc2ccc3[nH]ccc3c2)Cc2cccs2)CC1
InChIInChI=1S/C22H26N4O2S/c1-16(27)25-10-7-19(8-11-25)24-22(28)26(15-20-3-2-12-29-20)14-17-4-5-21-18(13-17)6-9-23-21/h2-6,9,12-13,19,23H,7-8,10-11,14-15H2,1H3,(H,24,28)
InChIKeyOQGOMXWPYXDPNF-UHFFFAOYSA-N
XLogP3.95
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 166395927
1-ethyl-3-(oxolan-3-yl)-1-(thiophen-2-ylmethyl)urea
CID 113322013
N,N-diethyl-4-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxamide
CID 108561438
1-cyclopropyl-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1-(thiophen-2-ylmethyl)urea
CID 98204494
1-acetyl-N-(1H-indol-5-yl)piperidine-4-carboxamide
CID 110744988
N-[1-(4-oxopentanoyl)piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 108554283
methyl 4-(3-thiophen-2-ylpropanoylamino)piperidine-1-carboxylate
CID 110821759
N-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-indole-6-carboxamide
CID 175846986
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N-(1-acetylpiperidin-4-yl)-2-amino-2-thiophen-2-ylacetamide
CID 115286367
1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 52652497
N-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 110822079

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea (CID 167782243) is 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea is CC(=O)N1CCC(NC(=O)N(Cc2ccc3[nH]ccc3c2)Cc2cccs2)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is OQGOMXWPYXDPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16(27)25-10-7-19(8-11-25)24-22(28)26(15-20-3-2-12-29-20)14-17-4-5-21-18(13-17)6-9-23-21/h2-6,9,12-13,19,23H,7-8,10-11,14-15H2,1H3,(H,24,28).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea?
3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 410.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-1-(1H-indol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 167782243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).