1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea

C13H21N3O4S2 — CID 138054346

IUPAC1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea
SMILESCOc1cnc(NC(=O)NCC2CCC(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C13H21N3O4S2/c1-20-11-8-15-13(21-11)16-12(17)14-7-9-3-5-10(6-4-9)22(2,18)19/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMCWPMEUUCOHJLU-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.88
Rot. Bonds5

About 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea

1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea (PubChem CID 138054346) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea
PubChem CID138054346
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea
SMILESCOc1cnc(NC(=O)NCC2CCC(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C13H21N3O4S2/c1-20-11-8-15-13(21-11)16-12(17)14-7-9-3-5-10(6-4-9)22(2,18)19/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMCWPMEUUCOHJLU-UHFFFAOYSA-N
XLogP1.88
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea?
The IUPAC name of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea (CID 138054346) is 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea?
The canonical SMILES for 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea is COc1cnc(NC(=O)NCC2CCC(S(C)(=O)=O)CC2)s1.
What is the InChIKey of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea?
The InChIKey is MCWPMEUUCOHJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-20-11-8-15-13(21-11)16-12(17)14-7-9-3-5-10(6-4-9)22(2,18)19/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea?
1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea has a molecular weight of 347.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,3-thiazol-2-yl)-3-[(4-methylsulfonylcyclohexyl)methyl]urea is sourced from PubChem (CID 138054346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).