2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

C15H27N3O2S — CID 61176844

IUPAC2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCCC1C(=O)N1CCNCC1
InChIInChI=1S/C15H27N3O2S/c1-15(2,3)21-11-13(19)18-8-4-5-12(18)14(20)17-9-6-16-7-10-17/h12,16H,4-11H2,1-3H3
InChIKeyVAGMMWCBQRXAKJ-UHFFFAOYSA-N
MW313.47 g/mol
LogP0.94
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 61176844) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID61176844
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCCC1C(=O)N1CCNCC1
InChIInChI=1S/C15H27N3O2S/c1-15(2,3)21-11-13(19)18-8-4-5-12(18)14(20)17-9-6-16-7-10-17/h12,16H,4-11H2,1-3H3
InChIKeyVAGMMWCBQRXAKJ-UHFFFAOYSA-N
XLogP0.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]but-3-en-1-one
CID 62677215
2-[(2-methylpropan-2-yl)oxy]-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 115949467
1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119415727
1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898
2-cyclopentyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 61175911
N-ethyl-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 61176280
1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 62677214
N,N-dimethyl-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 79154087
2-methyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 61174938
2-methylpropyl 2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 61176281
(2-methyl-4-oxo-4-piperazin-1-ylbutan-2-yl) (2S)-2-[4-(3-hydroxy-3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;hydrochloride
CID 174210599

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 61176844) is 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is CC(C)(C)SCC(=O)N1CCCC1C(=O)N1CCNCC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VAGMMWCBQRXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-15(2,3)21-11-13(19)18-8-4-5-12(18)14(20)17-9-6-16-7-10-17/h12,16H,4-11H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 313.47 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 61176844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).