2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

C22H30N2O2S2 — CID 6735308

IUPAC2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCCc2cccs2)CC1
InChIInChI=1S/C22H30N2O2S2/c1-22(2,3)28-20-9-5-4-7-18(20)17-23-11-13-24(14-12-23)21(25)26-15-10-19-8-6-16-27-19/h4-9,16H,10-15,17H2,1-3H3
InChIKeyAHMMLDKEOMMNDC-UHFFFAOYSA-N
MW418.63 g/mol
LogP5.14
Rot. Bonds6

About 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6735308) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6735308
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Name2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCCc2cccs2)CC1
InChIInChI=1S/C22H30N2O2S2/c1-22(2,3)28-20-9-5-4-7-18(20)17-23-11-13-24(14-12-23)21(25)26-15-10-19-8-6-16-27-19/h4-9,16H,10-15,17H2,1-3H3
InChIKeyAHMMLDKEOMMNDC-UHFFFAOYSA-N
XLogP5.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate 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-Piperazinecarboxylic acid, 4-(4,9-dihydrobenzo[e]thieno[2,3-b]thiepin-4-yl)-, ethyl ester
CID 612245
Ethyl4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate
CID 6456281
Tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 53420459
Ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 3042118
Methyl 2-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56421962
Ethyl 4-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperazine-1-carboxylate
CID 43035113
Ethyl 4-{1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}-1-piperazinecarboxylate
CID 45243433
benzyl N-benzyl-N-(thiophen-2-ylmethyl)carbamate
CID 11382145
Benzyl 3-(thiophen-2-yl)piperazine-1-carboxylate
CID 16740598
3-(3-Morpholin-4-yl-1-phenylpropyl)-5-(thiophen-2-ylmethyl)-1,3-oxazolidin-2-one
CID 22096700
5-Benzyl-3-(3-morpholin-4-yl-1-thiophen-2-ylpropyl)-1,3-oxazolidin-2-one
CID 54507616
benzyl 7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 70116537

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 6735308) is 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCCc2cccs2)CC1.
What is the InChIKey of 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is AHMMLDKEOMMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-22(2,3)28-20-9-5-4-7-18(20)17-23-11-13-24(14-12-23)21(25)26-15-10-19-8-6-16-27-19/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 418.63 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).