N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine

C20H30N4O3S — CID 26413119

IUPACN-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
SMILESCC(C)Cn1c(CN(C)Cc2cccnc2)cnc1S(=O)(=O)C[C@@H]1CCCO1
InChIInChI=1S/C20H30N4O3S/c1-16(2)12-24-18(14-23(3)13-17-6-4-8-21-10-17)11-22-20(24)28(25,26)15-19-7-5-9-27-19/h4,6,8,10-11,16,19H,5,7,9,12-15H2,1-3H3/t19-/m0/s1
InChIKeyMWNWZVHIPREISJ-IBGZPJMESA-N
MW406.55 g/mol
LogP2.52
Rot. Bonds9

About N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine

N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 26413119) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID26413119
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC NameN-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
SMILESCC(C)Cn1c(CN(C)Cc2cccnc2)cnc1S(=O)(=O)C[C@@H]1CCCO1
InChIInChI=1S/C20H30N4O3S/c1-16(2)12-24-18(14-23(3)13-17-6-4-8-21-10-17)11-22-20(24)28(25,26)15-19-7-5-9-27-19/h4,6,8,10-11,16,19H,5,7,9,12-15H2,1-3H3/t19-/m0/s1
InChIKeyMWNWZVHIPREISJ-IBGZPJMESA-N
XLogP2.52
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 45230790
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine
CID 25285935
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]cyclohexanamine
CID 45247263
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 45189774
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
4-methoxy-1-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]piperidine
CID 45244329
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98290692
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine (CID 26413119) is N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine is CC(C)Cn1c(CN(C)Cc2cccnc2)cnc1S(=O)(=O)C[C@@H]1CCCO1.
What is the InChIKey of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is MWNWZVHIPREISJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-16(2)12-24-18(14-23(3)13-17-6-4-8-21-10-17)11-22-20(24)28(25,26)15-19-7-5-9-27-19/h4,6,8,10-11,16,19H,5,7,9,12-15H2,1-3H3/t19-/m0/s1.
What are the key properties of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine?
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 406.55 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 26413119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).