tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate

C20H31N3O4S — CID 49077996

IUPACtert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCc1cc(C(=O)N2CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C2)c(C)s1
InChIInChI=1S/C20H31N3O4S/c1-13-11-16(14(2)28-13)18(25)23-10-6-7-15(12-23)17(24)21-8-9-22-19(26)27-20(3,4)5/h11,15H,6-10,12H2,1-5H3,(H,21,24)(H,22,26)
InChIKeyYPBBIDYEHQUNMC-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 49077996) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID49077996
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Nametert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCc1cc(C(=O)N2CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C2)c(C)s1
InChIInChI=1S/C20H31N3O4S/c1-13-11-16(14(2)28-13)18(25)23-10-6-7-15(12-23)17(24)21-8-9-22-19(26)27-20(3,4)5/h11,15H,6-10,12H2,1-5H3,(H,21,24)(H,22,26)
InChIKeyYPBBIDYEHQUNMC-UHFFFAOYSA-N
XLogP2.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[(3R)-1-(2-methylfuran-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 52511320
tert-butyl N-[2-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 94813303
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
1-(2,5-dimethylfuran-3-carbonyl)-N-propylpiperidine-3-carboxamide
CID 4074750
tert-butyl N-[2-[[(3R)-1-ethylsulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 52508323
1-(3,5-dimethylbenzoyl)-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119500647
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
2-[1-(2,5-dimethylthiophene-3-carbonyl)piperidin-3-yl]acetic acid
CID 62689906
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl N-[2-[[1-[2-oxo-2-(propylamino)ethyl]piperidine-3-carbonyl]amino]ethyl]carbamate
CID 48944150
N-(2-aminoethyl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119482030

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate (CID 49077996) is tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate is Cc1cc(C(=O)N2CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C2)c(C)s1.
What is the InChIKey of tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is YPBBIDYEHQUNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-13-11-16(14(2)28-13)18(25)23-10-6-7-15(12-23)17(24)21-8-9-22-19(26)27-20(3,4)5/h11,15H,6-10,12H2,1-5H3,(H,21,24)(H,22,26).
What are the key properties of tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 409.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 49077996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).