N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine

C18H26N4O3S — CID 42591240

IUPACN-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
SMILESCCN(Cc1ccncc1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H26N4O3S/c1-3-21(12-15-6-8-19-9-7-15)13-16-11-20-18(26(2,23)24)22(16)14-17-5-4-10-25-17/h6-9,11,17H,3-5,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyHPQJDWLHINHVQY-KRWDZBQOSA-N
MW378.50 g/mol
LogP1.88
Rot. Bonds8

About N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine

N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 42591240) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID42591240
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
SMILESCCN(Cc1ccncc1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H26N4O3S/c1-3-21(12-15-6-8-19-9-7-15)13-16-11-20-18(26(2,23)24)22(16)14-17-5-4-10-25-17/h6-9,11,17H,3-5,10,12-14H2,1-2H3/t17-/m0/s1
InChIKeyHPQJDWLHINHVQY-KRWDZBQOSA-N
XLogP1.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319
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-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
CID 28634943
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
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-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
CID 45243274
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-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991

Frequently Asked Questions

What is the IUPAC name of N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine (CID 42591240) is N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine is CCN(Cc1ccncc1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is HPQJDWLHINHVQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-21(12-15-6-8-19-9-7-15)13-16-11-20-18(26(2,23)24)22(16)14-17-5-4-10-25-17/h6-9,11,17H,3-5,10,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine?
N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 378.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 42591240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).