2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C16H23N3O2S2 — CID 119937336

IUPAC2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CSCCN1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H23N3O2S2/c20-15(10-14-12-23-9-3-17-14)18-4-1-5-19(7-6-18)16(21)13-2-8-22-11-13/h2,8,11,14,17H,1,3-7,9-10,12H2
InChIKeyKULABQIXXYAVRB-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.52
Rot. Bonds3

About 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone

2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 119937336) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID119937336
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CSCCN1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H23N3O2S2/c20-15(10-14-12-23-9-3-17-14)18-4-1-5-19(7-6-18)16(21)13-2-8-22-11-13/h2,8,11,14,17H,1,3-7,9-10,12H2
InChIKeyKULABQIXXYAVRB-UHFFFAOYSA-N
XLogP1.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936273
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937606
1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940589
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
2-thiomorpholin-3-yl-1-(2-thiophen-3-ylmorpholin-4-yl)ethanone;hydrochloride
CID 119940145
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119738846
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 119937336) is 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(CC1CSCCN1)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KULABQIXXYAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c20-15(10-14-12-23-9-3-17-14)18-4-1-5-19(7-6-18)16(21)13-2-8-22-11-13/h2,8,11,14,17H,1,3-7,9-10,12H2.
What are the key properties of 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 353.51 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 119937336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).