1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C12H21N3O2S — CID 54916318

IUPAC1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2CSCN2)CC1
InChIInChI=1S/C12H21N3O2S/c1-2-11(16)14-4-3-5-15(7-6-14)12(17)10-8-18-9-13-10/h10,13H,2-9H2,1H3
InChIKeyIZMBDEDROAVEMH-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.12
Rot. Bonds2

About 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 54916318) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID54916318
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2CSCN2)CC1
InChIInChI=1S/C12H21N3O2S/c1-2-11(16)14-4-3-5-15(7-6-14)12(17)10-8-18-9-13-10/h10,13H,2-9H2,1H3
InChIKeyIZMBDEDROAVEMH-UHFFFAOYSA-N
XLogP0.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110809460
1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]butan-1-one
CID 110799962
2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297836
[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 54874273
2-phenyl-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
CID 110802605
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;dihydrochloride
CID 119958530
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119838929
2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
CID 110814539
N-cyclopentyl-4-(1,3-thiazolidine-4-carbonyl)piperazine-1-carboxamide
CID 110812155
[3-(hydroxymethyl)piperidin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 43590441
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
(4-aminopiperidin-1-yl)-[(4S)-1,3-thiazolidin-4-yl]methanone;hydrochloride
CID 131101939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 54916318) is 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)C2CSCN2)CC1.
What is the InChIKey of 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is IZMBDEDROAVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-11(16)14-4-3-5-15(7-6-14)12(17)10-8-18-9-13-10/h10,13H,2-9H2,1H3.
What are the key properties of 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 271.39 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 54916318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).