tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate

C18H24N2O2S — CID 57482542

IUPACtert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cccc2sccc12
InChIInChI=1S/C18H24N2O2S/c1-13-12-19(17(21)22-18(2,3)4)9-10-20(13)15-6-5-7-16-14(15)8-11-23-16/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyPEHOOXGAAWLFSC-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 57482542) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID57482542
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Nametert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cccc2sccc12
InChIInChI=1S/C18H24N2O2S/c1-13-12-19(17(21)22-18(2,3)4)9-10-20(13)15-6-5-7-16-14(15)8-11-23-16/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyPEHOOXGAAWLFSC-UHFFFAOYSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 10-methyl-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
CID 171786801
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate (CID 57482542) is tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cccc2sccc12.
What is the InChIKey of tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is PEHOOXGAAWLFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13-12-19(17(21)22-18(2,3)4)9-10-20(13)15-6-5-7-16-14(15)8-11-23-16/h5-8,11,13H,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 332.47 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 57482542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).