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

C19H27N3O3S2 — CID 45244570

IUPACN-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCN(Cc1cccs1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1
InChIInChI=1S/C19H27N3O3S2/c1-21(13-18-5-3-9-26-18)11-16-10-20-19(27(23,24)14-15-6-7-15)22(16)12-17-4-2-8-25-17/h3,5,9-10,15,17H,2,4,6-8,11-14H2,1H3
InChIKeyWAVOXIXPHWDRJB-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.94
Rot. Bonds9

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

N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (PubChem CID 45244570) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
PubChem CID45244570
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC NameN-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCN(Cc1cccs1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1
InChIInChI=1S/C19H27N3O3S2/c1-21(13-18-5-3-9-26-18)11-16-10-20-19(27(23,24)14-15-6-7-15)22(16)12-17-4-2-8-25-17/h3,5,9-10,15,17H,2,4,6-8,11-14H2,1H3
InChIKeyWAVOXIXPHWDRJB-UHFFFAOYSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.94
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
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 45230790
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
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-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
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-2-(oxan-4-yl)-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45212708
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-(oxan-4-yl)ethanamine
CID 45236170

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (CID 45244570) is N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is CN(Cc1cccs1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1.
What is the InChIKey of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The InChIKey is WAVOXIXPHWDRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-21(13-18-5-3-9-26-18)11-16-10-20-19(27(23,24)14-15-6-7-15)22(16)12-17-4-2-8-25-17/h3,5,9-10,15,17H,2,4,6-8,11-14H2,1H3.
What are the key properties of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine has a molecular weight of 409.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 45244570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).