2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one

C20H31N3O2S — CID 78802784

IUPAC2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(=O)N2CCN(Cc3cccs3)CC2)CC1
InChIInChI=1S/C20H31N3O2S/c1-20(2,3)19(25)23-8-6-16(7-9-23)18(24)22-12-10-21(11-13-22)15-17-5-4-14-26-17/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyXUOKBQRKNIELDJ-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.68
Rot. Bonds3

About 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one (PubChem CID 78802784) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
PubChem CID78802784
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(=O)N2CCN(Cc3cccs3)CC2)CC1
InChIInChI=1S/C20H31N3O2S/c1-20(2,3)19(25)23-8-6-16(7-9-23)18(24)22-12-10-21(11-13-22)15-17-5-4-14-26-17/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyXUOKBQRKNIELDJ-UHFFFAOYSA-N
XLogP2.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one 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

3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 156608361
1-(2,2-dimethylpropanoyl)-N,N-bis(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 55436253
3-amino-2,2-dimethyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834100
(2-methylcyclopropyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801873
4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 78982831
(2-hydroxycyclopentyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110015109
1-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113003840
pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 63006136
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
piperidin-2-yl-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60937029
(4-methylpiperidin-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 114423308
1-[4-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42881406

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one (CID 78802784) is 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(C(=O)N2CCN(Cc3cccs3)CC2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
The InChIKey is XUOKBQRKNIELDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-20(2,3)19(25)23-8-6-16(7-9-23)18(24)22-12-10-21(11-13-22)15-17-5-4-14-26-17/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one has a molecular weight of 377.55 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 78802784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).