piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate

C17H21N3O2S — CID 71465924

IUPACpiperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
SMILESNc1ccc(-c2cccs2)cc1NC(=O)OCC1CCNCC1
InChIInChI=1S/C17H21N3O2S/c18-14-4-3-13(16-2-1-9-23-16)10-15(14)20-17(21)22-11-12-5-7-19-8-6-12/h1-4,9-10,12,19H,5-8,11,18H2,(H,20,21)
InChIKeyQATCENZWWPFVSN-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.55
Rot. Bonds4

About piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate

piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate (PubChem CID 71465924) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
PubChem CID71465924
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namepiperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
SMILESNc1ccc(-c2cccs2)cc1NC(=O)OCC1CCNCC1
InChIInChI=1S/C17H21N3O2S/c18-14-4-3-13(16-2-1-9-23-16)10-15(14)20-17(21)22-11-12-5-7-19-8-6-12/h1-4,9-10,12,19H,5-8,11,18H2,(H,20,21)
InChIKeyQATCENZWWPFVSN-UHFFFAOYSA-N
XLogP3.55
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate?
The IUPAC name of piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate (CID 71465924) is piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate.
What is the SMILES notation for piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate?
The canonical SMILES for piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate is Nc1ccc(-c2cccs2)cc1NC(=O)OCC1CCNCC1.
What is the InChIKey of piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate?
The InChIKey is QATCENZWWPFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-14-4-3-13(16-2-1-9-23-16)10-15(14)20-17(21)22-11-12-5-7-19-8-6-12/h1-4,9-10,12,19H,5-8,11,18H2,(H,20,21).
What are the key properties of piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate?
piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate has a molecular weight of 331.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate is sourced from PubChem (CID 71465924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).