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

C15H27N3O2S — CID 110809460

IUPAC3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)C2CSCN2)CC1
InChIInChI=1S/C15H27N3O2S/c1-15(2,3)9-13(19)17-5-4-6-18(8-7-17)14(20)12-10-21-11-16-12/h12,16H,4-11H2,1-3H3
InChIKeySPRUZOCFWFYXQB-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.15
Rot. Bonds2

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

3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110809460) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110809460
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)C2CSCN2)CC1
InChIInChI=1S/C15H27N3O2S/c1-15(2,3)9-13(19)17-5-4-6-18(8-7-17)14(20)12-10-21-11-16-12/h12,16H,4-11H2,1-3H3
InChIKeySPRUZOCFWFYXQB-UHFFFAOYSA-N
XLogP1.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 54916318
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
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 134160509
[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110810557
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
3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
2-(2,4-dimethylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
CID 110814539
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119838929

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110809460) is 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCCN(C(=O)C2CSCN2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is SPRUZOCFWFYXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-15(2,3)9-13(19)17-5-4-6-18(8-7-17)14(20)12-10-21-11-16-12/h12,16H,4-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 313.47 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110809460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).