N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine

C18H28N4O3S2 — CID 45184137

IUPACN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine
SMILESCCCS(=O)(=O)c1ncc(CN(C)Cc2csc(C)n2)n1CC1CCCO1
InChIInChI=1S/C18H28N4O3S2/c1-4-8-27(23,24)18-19-9-16(22(18)12-17-6-5-7-25-17)11-21(3)10-15-13-26-14(2)20-15/h9,13,17H,4-8,10-12H2,1-3H3
InChIKeyPJEYAIWTOFSRRN-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.64
Rot. Bonds9

About N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine

N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine (PubChem CID 45184137) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine
PubChem CID45184137
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC NameN-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine
SMILESCCCS(=O)(=O)c1ncc(CN(C)Cc2csc(C)n2)n1CC1CCCO1
InChIInChI=1S/C18H28N4O3S2/c1-4-8-27(23,24)18-19-9-16(22(18)12-17-6-5-7-25-17)11-21(3)10-15-13-26-14(2)20-15/h9,13,17H,4-8,10-12H2,1-3H3
InChIKeyPJEYAIWTOFSRRN-UHFFFAOYSA-N
XLogP2.64
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
The IUPAC name of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine (CID 45184137) is N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
The canonical SMILES for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine is CCCS(=O)(=O)c1ncc(CN(C)Cc2csc(C)n2)n1CC1CCCO1.
What is the InChIKey of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
The InChIKey is PJEYAIWTOFSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c1-4-8-27(23,24)18-19-9-16(22(18)12-17-6-5-7-25-17)11-21(3)10-15-13-26-14(2)20-15/h9,13,17H,4-8,10-12H2,1-3H3.
What are the key properties of N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine has a molecular weight of 412.58 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine is sourced from PubChem (CID 45184137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).