1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea

C16H32N4O3S — CID 47765989

IUPAC1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
SMILESCC1CCCN(C(C)CNC(=O)NC2CCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C16H32N4O3S/c1-13-6-4-8-19(11-13)14(2)10-17-16(21)18-15-7-5-9-20(12-15)24(3,22)23/h13-15H,4-12H2,1-3H3,(H2,17,18,21)
InChIKeyTWLPPNMFNBDZMX-UHFFFAOYSA-N
MW360.52 g/mol
LogP0.83
Rot. Bonds5

About 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea

1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea (PubChem CID 47765989) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
PubChem CID47765989
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC Name1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
SMILESCC1CCCN(C(C)CNC(=O)NC2CCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C16H32N4O3S/c1-13-6-4-8-19(11-13)14(2)10-17-16(21)18-15-7-5-9-20(12-15)24(3,22)23/h13-15H,4-12H2,1-3H3,(H2,17,18,21)
InChIKeyTWLPPNMFNBDZMX-UHFFFAOYSA-N
XLogP0.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The IUPAC name of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea (CID 47765989) is 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The canonical SMILES for 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea is CC1CCCN(C(C)CNC(=O)NC2CCCN(S(C)(=O)=O)C2)C1.
What is the InChIKey of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The InChIKey is TWLPPNMFNBDZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-13-6-4-8-19(11-13)14(2)10-17-16(21)18-15-7-5-9-20(12-15)24(3,22)23/h13-15H,4-12H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea has a molecular weight of 360.52 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylpiperidin-1-yl)propyl]-3-(1-methylsulfonylpiperidin-3-yl)urea is sourced from PubChem (CID 47765989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).