1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea

C12H20N4O3S2 — CID 47765236

IUPAC1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)NC2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C12H20N4O3S2/c1-9-8-20-11(14-9)6-13-12(17)15-10-4-3-5-16(7-10)21(2,18)19/h8,10H,3-7H2,1-2H3,(H2,13,15,17)
InChIKeyPESGGPVTMQNVGN-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.67
Rot. Bonds4

About 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea

1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 47765236) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID47765236
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)NC2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C12H20N4O3S2/c1-9-8-20-11(14-9)6-13-12(17)15-10-4-3-5-16(7-10)21(2,18)19/h8,10H,3-7H2,1-2H3,(H2,13,15,17)
InChIKeyPESGGPVTMQNVGN-UHFFFAOYSA-N
XLogP0.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea (CID 47765236) is 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1csc(CNC(=O)NC2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is PESGGPVTMQNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-9-8-20-11(14-9)6-13-12(17)15-10-4-3-5-16(7-10)21(2,18)19/h8,10H,3-7H2,1-2H3,(H2,13,15,17).
What are the key properties of 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 332.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 47765236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).