tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate

C22H28ClN3O3S — CID 27842012

IUPACtert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-22(2,3)29-21(28)24-14-16-4-6-17(7-5-16)20(27)26-12-10-25(11-13-26)15-18-8-9-19(23)30-18/h4-9H,10-15H2,1-3H3,(H,24,28)
InChIKeyBCCLUFLXNUFTFR-UHFFFAOYSA-N
MW450.00 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 27842012) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
PubChem CID27842012
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Nametert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-22(2,3)29-21(28)24-14-16-4-6-17(7-5-16)20(27)26-12-10-25(11-13-26)15-18-8-9-19(23)30-18/h4-9H,10-15H2,1-3H3,(H,24,28)
InChIKeyBCCLUFLXNUFTFR-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
2-chloro-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4879880
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-methylthiophene-2-carboxamide
CID 24793010
5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 25161511
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25161520
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4788663
3-chloro-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 2530449
US9776991, Example 60
CID 118112685
Ethyl 4-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 2896535
4-chloro-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]benzamide
CID 17014733
[3-[Benzyl(methyl)amino]piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 24794192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate (CID 27842012) is tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate?
The InChIKey is BCCLUFLXNUFTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-22(2,3)29-21(28)24-14-16-4-6-17(7-5-16)20(27)26-12-10-25(11-13-26)15-18-8-9-19(23)30-18/h4-9H,10-15H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 450.00 g/mol, XLogP of 4.38, 5 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-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 27842012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).