tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate

C20H26N2O2S — CID 53420459

IUPACtert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C20H26N2O2S/c1-20(2,3)24-19(23)22-13-11-21(12-14-22)18(17-10-7-15-25-17)16-8-5-4-6-9-16/h4-10,15,18H,11-14H2,1-3H3
InChIKeyHWTSNGCWDBYPID-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 53420459) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
PubChem CID53420459
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Nametert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C20H26N2O2S/c1-20(2,3)24-19(23)22-13-11-21(12-14-22)18(17-10-7-15-25-17)16-8-5-4-6-9-16/h4-10,15,18H,11-14H2,1-3H3
InChIKeyHWTSNGCWDBYPID-UHFFFAOYSA-N
XLogP4.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[Cyclopropyl[4-(2-thienyl)benzoyl]amino]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 90001649
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 9551603
N-(1-(4-benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)pivalamide
CID 16195015
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 122392531
tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
N-benzyl-N-methyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinamine
CID 24793203
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46168000
Tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 155562049
(2S)-2-amino-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 172447003
1-Piperazinecarboxylic acid, 4-(4,9-dihydrobenzo[e]thieno[2,3-b]thiepin-4-yl)-, ethyl ester
CID 612245
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
1-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 5096983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate (CID 53420459) is tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccccc2)c2cccs2)CC1.
What is the InChIKey of tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HWTSNGCWDBYPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-20(2,3)24-19(23)22-13-11-21(12-14-22)18(17-10-7-15-25-17)16-8-5-4-6-9-16/h4-10,15,18H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 53420459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).