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

C18H27N5O4S — CID 28922408

IUPAC1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
SMILESCc1nonc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1
InChIInChI=1S/C18H27N5O4S/c1-13-17(21-27-20-13)11-22(2)9-15-8-19-18(28(24,25)12-14-5-6-14)23(15)10-16-4-3-7-26-16/h8,14,16H,3-7,9-12H2,1-2H3/t16-/m1/s1
InChIKeyVTBPXVRJCLLXLK-MRXNPFEDSA-N
MW409.51 g/mol
LogP1.57
Rot. Bonds9

About 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

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 (PubChem CID 28922408) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
PubChem CID28922408
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
SMILESCc1nonc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1
InChIInChI=1S/C18H27N5O4S/c1-13-17(21-27-20-13)11-22(2)9-15-8-19-18(28(24,25)12-14-5-6-14)23(15)10-16-4-3-7-26-16/h8,14,16H,3-7,9-12H2,1-2H3/t16-/m1/s1
InChIKeyVTBPXVRJCLLXLK-MRXNPFEDSA-N
XLogP1.57
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
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
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
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
CID 45247932
1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 28823524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nonc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is VTBPXVRJCLLXLK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-13-17(21-27-20-13)11-22(2)9-15-8-19-18(28(24,25)12-14-5-6-14)23(15)10-16-4-3-7-26-16/h8,14,16H,3-7,9-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.51 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28922408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).