tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate

C19H23ClN2O3S — CID 68855309

IUPACtert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C19H23ClN2O3S/c1-19(2,3)25-18(24)22-8-6-21(7-9-22)17(23)10-13-12-26-16-5-4-14(20)11-15(13)16/h4-5,11-12H,6-10H2,1-3H3
InChIKeyDQFOYAJZZCQXJD-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 68855309) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID68855309
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Nametert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C19H23ClN2O3S/c1-19(2,3)25-18(24)22-8-6-21(7-9-22)17(23)10-13-12-26-16-5-4-14(20)11-15(13)16/h4-5,11-12H,6-10H2,1-3H3
InChIKeyDQFOYAJZZCQXJD-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852769
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
2-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 91611175
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 155662856
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate (CID 68855309) is tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2csc3ccc(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is DQFOYAJZZCQXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-19(2,3)25-18(24)22-8-6-21(7-9-22)17(23)10-13-12-26-16-5-4-14(20)11-15(13)16/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 394.92 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68855309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).