1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane

C13H24N4O3S — CID 91842329

IUPAC1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCOCCn1cncc1CN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H24N4O3S/c1-20-9-8-16-12-14-10-13(16)11-15-4-3-5-17(7-6-15)21(2,18)19/h10,12H,3-9,11H2,1-2H3
InChIKeyOVSQFHVDNIIZOU-UHFFFAOYSA-N
MW316.43 g/mol
LogP-0.00
Rot. Bonds6

About 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane

1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 91842329) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID91842329
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCOCCn1cncc1CN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H24N4O3S/c1-20-9-8-16-12-14-10-13(16)11-15-4-3-5-17(7-6-15)21(2,18)19/h10,12H,3-9,11H2,1-2H3
InChIKeyOVSQFHVDNIIZOU-UHFFFAOYSA-N
XLogP-0.00
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane (CID 91842329) is 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane is COCCn1cncc1CN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is OVSQFHVDNIIZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-20-9-8-16-12-14-10-13(16)11-15-4-3-5-17(7-6-15)21(2,18)19/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 316.43 g/mol, XLogP of -0.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 91842329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).