tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate

C21H29N3O3S — CID 55990263

IUPACtert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)sc2ccccc12
InChIInChI=1S/C21H29N3O3S/c1-15-16-7-5-6-8-17(16)28-18(15)19(25)22-9-10-23-11-13-24(14-12-23)20(26)27-21(2,3)4/h5-8H,9-14H2,1-4H3,(H,22,25)
InChIKeyLQHZNMKOHXEBRC-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 55990263) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID55990263
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)sc2ccccc12
InChIInChI=1S/C21H29N3O3S/c1-15-16-7-5-6-8-17(16)28-18(15)19(25)22-9-10-23-11-13-24(14-12-23)20(26)27-21(2,3)4/h5-8H,9-14H2,1-4H3,(H,22,25)
InChIKeyLQHZNMKOHXEBRC-UHFFFAOYSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55933192
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55991918
3-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 47068455
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 60518312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate (CID 55990263) is tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate is Cc1c(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)sc2ccccc12.
What is the InChIKey of tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is LQHZNMKOHXEBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15-16-7-5-6-8-17(16)28-18(15)19(25)22-9-10-23-11-13-24(14-12-23)20(26)27-21(2,3)4/h5-8H,9-14H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55990263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).