[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone

C13H25N3O2S — CID 82909244

IUPAC[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone
SMILESCOCCN1CCCN(C(=O)C2CSCCN2)CC1
InChIInChI=1S/C13H25N3O2S/c1-18-9-8-15-4-2-5-16(7-6-15)13(17)12-11-19-10-3-14-12/h12,14H,2-11H2,1H3
InChIKeyBMJSXHQSHKETFC-UHFFFAOYSA-N
MW287.43 g/mol
LogP-0.13
Rot. Bonds4

About [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone

[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone (PubChem CID 82909244) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone
PubChem CID82909244
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone
SMILESCOCCN1CCCN(C(=O)C2CSCCN2)CC1
InChIInChI=1S/C13H25N3O2S/c1-18-9-8-15-4-2-5-16(7-6-15)13(17)12-11-19-10-3-14-12/h12,14H,2-11H2,1H3
InChIKeyBMJSXHQSHKETFC-UHFFFAOYSA-N
XLogP-0.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 54874273
[4-(2-methoxyethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838507
[4-(2-methoxyethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119838561
(4-ethylpiperidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 114428564
(4,4-difluoropyrrolidin-2-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120954846
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119838539
(4-hydroxy-4-methylpiperidin-1-yl)-thiomorpholin-3-ylmethanone
CID 82916453
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
N-[1-(2-methoxyethyl)piperidin-4-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941513
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 54916318

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone?
The IUPAC name of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone (CID 82909244) is [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone.
What is the SMILES notation for [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone?
The canonical SMILES for [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone is COCCN1CCCN(C(=O)C2CSCCN2)CC1.
What is the InChIKey of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone?
The InChIKey is BMJSXHQSHKETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-18-9-8-15-4-2-5-16(7-6-15)13(17)12-11-19-10-3-14-12/h12,14H,2-11H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone?
[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone has a molecular weight of 287.43 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-thiomorpholin-3-ylmethanone is sourced from PubChem (CID 82909244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).