2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

C13H24ClN3O2S — CID 119297836

IUPAC2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCCN(C(=O)C2CSCN2)CC1.Cl
InChIInChI=1S/C13H23N3O2S.ClH/c1-10(2)12(17)15-4-3-5-16(7-6-15)13(18)11-8-19-9-14-11;/h10-11,14H,3-9H2,1-2H3;1H
InChIKeyVAVFNRPBWHBRJB-UHFFFAOYSA-N
MW321.87 g/mol
LogP0.79
Rot. Bonds2

About 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119297836) has the molecular formula C13H24ClN3O2S and a molecular weight of 321.87 g/mol. Its IUPAC name is 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119297836
Molecular FormulaC13H24ClN3O2S
Molecular Weight321.87 g/mol
Exact Mass321.13
IUPAC Name2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCCN(C(=O)C2CSCN2)CC1.Cl
InChIInChI=1S/C13H23N3O2S.ClH/c1-10(2)12(17)15-4-3-5-16(7-6-15)13(18)11-8-19-9-14-11;/h10-11,14H,3-9H2,1-2H3;1H
InChIKeyVAVFNRPBWHBRJB-UHFFFAOYSA-N
XLogP0.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

2-methyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297843
1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 54916318
2-methyl-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119269718
3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110809460
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;dihydrochloride
CID 119958530
[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 54874273
(4-aminopiperidin-1-yl)-[(4S)-1,3-thiazolidin-4-yl]methanone;hydrochloride
CID 131101939
1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]butan-1-one
CID 110799962
(4-methoxypiperidin-1-yl)-[(4S)-1,3-thiazolidin-4-yl]methanone;hydrochloride
CID 119275333
(4-cyclopentyloxypiperidin-1-yl)-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119312931
(3,3-dimethylpyrrolidin-1-yl)-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119322655
N-cyclopentyl-4-(1,3-thiazolidine-4-carbonyl)piperazine-1-carboxamide
CID 110812155

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119297836) is 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is CC(C)C(=O)N1CCCN(C(=O)C2CSCN2)CC1.Cl.
What is the InChIKey of 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is VAVFNRPBWHBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S.ClH/c1-10(2)12(17)15-4-3-5-16(7-6-15)13(18)11-8-19-9-14-11;/h10-11,14H,3-9H2,1-2H3;1H.
What are the key properties of 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 321.87 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119297836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).