1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea

C17H29N3O2S — CID 111440919

IUPAC1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)NCC(O)c2ccsc2)CC1
InChIInChI=1S/C17H29N3O2S/c1-14-4-9-20(10-5-14)8-3-2-7-18-17(22)19-12-16(21)15-6-11-23-13-15/h6,11,13-14,16,21H,2-5,7-10,12H2,1H3,(H2,18,19,22)
InChIKeyMMPSSFITLXZWBI-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.59
Rot. Bonds8

About 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea (PubChem CID 111440919) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea
PubChem CID111440919
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)NCC(O)c2ccsc2)CC1
InChIInChI=1S/C17H29N3O2S/c1-14-4-9-20(10-5-14)8-3-2-7-18-17(22)19-12-16(21)15-6-11-23-13-15/h6,11,13-14,16,21H,2-5,7-10,12H2,1H3,(H2,18,19,22)
InChIKeyMMPSSFITLXZWBI-UHFFFAOYSA-N
XLogP2.59
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
CID 111440921
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 111444022
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(4-methylsulfanylbutyl)urea
CID 111441096
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 111443181
2-(4-methylpiperidin-1-yl)-1-thiophen-3-ylethanol
CID 106436295
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441091
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
2-(4-aminopiperidin-1-yl)-N-(2-hydroxy-2-thiophen-3-ylethyl)acetamide
CID 103812158
N-[4-[3-(4-methylpiperidin-1-yl)propylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35417013
6-acetamido-N-(2-hydroxy-2-thiophen-3-ylethyl)hexanamide
CID 103771643
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(1-phenylpiperidin-4-yl)urea
CID 111443812

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea (CID 111440919) is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea is CC1CCN(CCCCNC(=O)NCC(O)c2ccsc2)CC1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The InChIKey is MMPSSFITLXZWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-14-4-9-20(10-5-14)8-3-2-7-18-17(22)19-12-16(21)15-6-11-23-13-15/h6,11,13-14,16,21H,2-5,7-10,12H2,1H3,(H2,18,19,22).
What are the key properties of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea has a molecular weight of 339.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[4-(4-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 111440919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).