1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

C20H32N4O4S — CID 28823524

IUPAC1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1
InChIInChI=1S/C20H32N4O4S/c1-16(25)23-8-3-7-22(9-10-23)13-18-12-21-20(29(26,27)15-17-5-6-17)24(18)14-19-4-2-11-28-19/h12,17,19H,2-11,13-15H2,1H3/t19-/m1/s1
InChIKeyKTUUOYCURBCXDP-LJQANCHMSA-N
MW424.57 g/mol
LogP1.30
Rot. Bonds7

About 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 28823524) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID28823524
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1
InChIInChI=1S/C20H32N4O4S/c1-16(25)23-8-3-7-22(9-10-23)13-18-12-21-20(29(26,27)15-17-5-6-17)24(18)14-19-4-2-11-28-19/h12,17,19H,2-11,13-15H2,1H3/t19-/m1/s1
InChIKeyKTUUOYCURBCXDP-LJQANCHMSA-N
XLogP1.30
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 45239287
1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 28733847
5-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 45221226
4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde
CID 45201547
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
CID 45243274
1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 45197091
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 42196262
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
4-methoxy-1-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]piperidine
CID 45244329
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 28823524) is 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1.
What is the InChIKey of 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KTUUOYCURBCXDP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-16(25)23-8-3-7-22(9-10-23)13-18-12-21-20(29(26,27)15-17-5-6-17)24(18)14-19-4-2-11-28-19/h12,17,19H,2-11,13-15H2,1H3/t19-/m1/s1.
What are the key properties of 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 424.57 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 28823524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).