1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

C18H25ClFN3O2S — CID 119936273

IUPAC1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H24FN3O2S.ClH/c19-15-4-1-3-14(11-15)18(24)22-7-2-6-21(8-9-22)17(23)12-16-13-25-10-5-20-16;/h1,3-4,11,16,20H,2,5-10,12-13H2;1H
InChIKeyLYGMSJSSCQLZJT-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.02
Rot. Bonds3

About 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119936273) has the molecular formula C18H25ClFN3O2S and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119936273
Molecular FormulaC18H25ClFN3O2S
Molecular Weight401.94 g/mol
Exact Mass401.13
IUPAC Name1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H24FN3O2S.ClH/c19-15-4-1-3-14(11-15)18(24)22-7-2-6-21(8-9-22)17(23)12-16-13-25-10-5-20-16;/h1,3-4,11,16,20H,2,5-10,12-13H2;1H
InChIKeyLYGMSJSSCQLZJT-UHFFFAOYSA-N
XLogP2.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 119937336
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119938052
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide
CID 119939089
1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119936273) is 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is Cl.O=C(CC1CSCCN1)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is LYGMSJSSCQLZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S.ClH/c19-15-4-1-3-14(11-15)18(24)22-7-2-6-21(8-9-22)17(23)12-16-13-25-10-5-20-16;/h1,3-4,11,16,20H,2,5-10,12-13H2;1H.
What are the key properties of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119936273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).