N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

C20H32N4O2S2 — CID 45198220

IUPACN-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCc1nc(C(C)N(C)Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)c(C)s1
InChIInChI=1S/C20H32N4O2S2/c1-14(19-15(2)27-16(3)22-19)23(4)13-18-11-21-20(28(5,25)26)24(18)12-17-9-7-6-8-10-17/h11,14,17H,6-10,12-13H2,1-5H3
InChIKeyLTRLZLNLMBOLLJ-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.13
Rot. Bonds7

About N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (PubChem CID 45198220) has the molecular formula C20H32N4O2S2 and a molecular weight of 424.64 g/mol. Its IUPAC name is N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
PubChem CID45198220
Molecular FormulaC20H32N4O2S2
Molecular Weight424.64 g/mol
Exact Mass424.20
IUPAC NameN-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine
SMILESCc1nc(C(C)N(C)Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)c(C)s1
InChIInChI=1S/C20H32N4O2S2/c1-14(19-15(2)27-16(3)22-19)23(4)13-18-11-21-20(28(5,25)26)24(18)12-17-9-7-6-8-10-17/h11,14,17H,6-10,12-13H2,1-5H3
InChIKeyLTRLZLNLMBOLLJ-UHFFFAOYSA-N
XLogP4.13
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The IUPAC name of N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine (CID 45198220) is N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine.
What is the SMILES notation for N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The canonical SMILES for N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is Cc1nc(C(C)N(C)Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)c(C)s1.
What is the InChIKey of N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
The InChIKey is LTRLZLNLMBOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S2/c1-14(19-15(2)27-16(3)22-19)23(4)13-18-11-21-20(28(5,25)26)24(18)12-17-9-7-6-8-10-17/h11,14,17H,6-10,12-13H2,1-5H3.
What are the key properties of N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine?
N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine has a molecular weight of 424.64 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 45198220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).