3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine

C12H20N2O2S2 — CID 79002701

IUPAC3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine
SMILESCc1nc(CNC2CCCC(S(C)(=O)=O)C2)cs1
InChIInChI=1S/C12H20N2O2S2/c1-9-14-11(8-17-9)7-13-10-4-3-5-12(6-10)18(2,15)16/h8,10,12-13H,3-7H2,1-2H3
InChIKeyXVYQMXKJPRWEKA-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.90
Rot. Bonds4

About 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine

3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine (PubChem CID 79002701) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine
PubChem CID79002701
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine
SMILESCc1nc(CNC2CCCC(S(C)(=O)=O)C2)cs1
InChIInChI=1S/C12H20N2O2S2/c1-9-14-11(8-17-9)7-13-10-4-3-5-12(6-10)18(2,15)16/h8,10,12-13H,3-7H2,1-2H3
InChIKeyXVYQMXKJPRWEKA-UHFFFAOYSA-N
XLogP1.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine (CID 79002701) is 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine is Cc1nc(CNC2CCCC(S(C)(=O)=O)C2)cs1.
What is the InChIKey of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine?
The InChIKey is XVYQMXKJPRWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-9-14-11(8-17-9)7-13-10-4-3-5-12(6-10)18(2,15)16/h8,10,12-13H,3-7H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine?
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 79002701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).