N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

C19H28N4O3S2 — CID 45221043

IUPACN-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
SMILESCN(Cc1nc2c(s1)CCCC2)Cc1cnc(S(C)(=O)=O)n1CC1CCCO1
InChIInChI=1S/C19H28N4O3S2/c1-22(13-18-21-16-7-3-4-8-17(16)27-18)11-14-10-20-19(28(2,24)25)23(14)12-15-6-5-9-26-15/h10,15H,3-9,11-13H2,1-2H3
InChIKeyGLVHHNHUVUYLPF-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.43
Rot. Bonds7

About N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine (PubChem CID 45221043) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
PubChem CID45221043
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC NameN-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
SMILESCN(Cc1nc2c(s1)CCCC2)Cc1cnc(S(C)(=O)=O)n1CC1CCCO1
InChIInChI=1S/C19H28N4O3S2/c1-22(13-18-21-16-7-3-4-8-17(16)27-18)11-14-10-20-19(28(2,24)25)23(14)12-15-6-5-9-26-15/h10,15H,3-9,11-13H2,1-2H3
InChIKeyGLVHHNHUVUYLPF-UHFFFAOYSA-N
XLogP2.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine
CID 26409343
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-pyridin-2-ylethanamine
CID 28849513
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 26399431
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 42591240
N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
CID 28634943
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine?
The IUPAC name of N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine (CID 45221043) is N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine.
What is the SMILES notation for N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine?
The canonical SMILES for N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine is CN(Cc1nc2c(s1)CCCC2)Cc1cnc(S(C)(=O)=O)n1CC1CCCO1.
What is the InChIKey of N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine?
The InChIKey is GLVHHNHUVUYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-22(13-18-21-16-7-3-4-8-17(16)27-18)11-14-10-20-19(28(2,24)25)23(14)12-15-6-5-9-26-15/h10,15H,3-9,11-13H2,1-2H3.
What are the key properties of N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine?
N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine has a molecular weight of 424.59 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 45221043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).