1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

C21H30N4O3S — CID 45177260

IUPAC1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
SMILESCc1cccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1
InChIInChI=1S/C21H30N4O3S/c1-16-5-3-9-22-20(16)14-24(2)12-18-11-23-21(29(26,27)15-17-7-8-17)25(18)13-19-6-4-10-28-19/h3,5,9,11,17,19H,4,6-8,10,12-15H2,1-2H3
InChIKeyKYUIQQBXEWUPAP-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.58
Rot. Bonds9

About 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine (PubChem CID 45177260) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
PubChem CID45177260
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
SMILESCc1cccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1
InChIInChI=1S/C21H30N4O3S/c1-16-5-3-9-22-20(16)14-24(2)12-18-11-23-21(29(26,27)15-17-7-8-17)25(18)13-19-6-4-10-28-19/h3,5,9,11,17,19H,4,6-8,10,12-15H2,1-2H3
InChIKeyKYUIQQBXEWUPAP-UHFFFAOYSA-N
XLogP2.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 28922408
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
CID 45211406
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]-2-pyridin-2-ylethanamine
CID 28849513
1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 45239287
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
CID 25274485
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
CID 26413119
N-methyl-2-(oxan-4-yl)-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45212708
5-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 45221226

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine?
The IUPAC name of 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine (CID 45177260) is 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine is Cc1cccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1.
What is the InChIKey of 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine?
The InChIKey is KYUIQQBXEWUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-5-3-9-22-20(16)14-24(2)12-18-11-23-21(29(26,27)15-17-7-8-17)25(18)13-19-6-4-10-28-19/h3,5,9,11,17,19H,4,6-8,10,12-15H2,1-2H3.
What are the key properties of 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine?
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine has a molecular weight of 418.56 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine is sourced from PubChem (CID 45177260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).