1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea

C16H28N4O2S — CID 91283939

IUPAC1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea
SMILESCONC(=O)N(Cc1ccsc1)C1CCN(CCC(C)N)CC1
InChIInChI=1S/C16H28N4O2S/c1-13(17)3-7-19-8-4-15(5-9-19)20(16(21)18-22-2)11-14-6-10-23-12-14/h6,10,12-13,15H,3-5,7-9,11,17H2,1-2H3,(H,18,21)
InChIKeyRYNCDKRFSUESQK-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.02
Rot. Bonds7

About 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea

1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea (PubChem CID 91283939) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea
PubChem CID91283939
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea
SMILESCONC(=O)N(Cc1ccsc1)C1CCN(CCC(C)N)CC1
InChIInChI=1S/C16H28N4O2S/c1-13(17)3-7-19-8-4-15(5-9-19)20(16(21)18-22-2)11-14-6-10-23-12-14/h6,10,12-13,15H,3-5,7-9,11,17H2,1-2H3,(H,18,21)
InChIKeyRYNCDKRFSUESQK-UHFFFAOYSA-N
XLogP2.02
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 69104364
2-amino-N-cyclopropyl-N-(thiophen-3-ylmethyl)propanamide
CID 61166609
2-chloro-N-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]propanamide
CID 61439057
2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 91514424
1-cyclopentyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-3-ylmethyl)urea
CID 122559774
(2S)-2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 78971232
N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(propan-2-ylcarbamoylamino)benzamide
CID 59458051
(2S)-2-amino-N-cyclopropyl-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 61168167
3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
CID 140534991
5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid
CID 87689267
6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15941082
5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
CID 143378917

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea (CID 91283939) is 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea is CONC(=O)N(Cc1ccsc1)C1CCN(CCC(C)N)CC1.
What is the InChIKey of 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea?
The InChIKey is RYNCDKRFSUESQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-13(17)3-7-19-8-4-15(5-9-19)20(16(21)18-22-2)11-14-6-10-23-12-14/h6,10,12-13,15H,3-5,7-9,11,17H2,1-2H3,(H,18,21).
What are the key properties of 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea?
1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea has a molecular weight of 340.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 91283939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).