tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate

C21H27N3O3S — CID 9472319

IUPACtert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)22-17-8-6-16(7-9-17)19(25)24-12-10-23(11-13-24)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)
InChIKeyLBMHHYBTLVYDLV-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 9472319) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
PubChem CID9472319
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)22-17-8-6-16(7-9-17)19(25)24-12-10-23(11-13-24)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)
InChIKeyLBMHHYBTLVYDLV-UHFFFAOYSA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 55718896
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 31332475
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
N-[4-[4-(2-thiophen-2-ylacetyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110802540
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
N,N-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30507275
tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
CID 122133359
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
N-butan-2-yl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55376317
tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
CID 9255673
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate (CID 9472319) is tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is LBMHHYBTLVYDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)22-17-8-6-16(7-9-17)19(25)24-12-10-23(11-13-24)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 9472319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).