tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate

C16H28N2O2S — CID 102794758

IUPACtert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate
SMILESCc1cc(C(C)NCC(C)NC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C16H28N2O2S/c1-10(18-15(19)20-16(5,6)7)9-17-12(3)14-8-11(2)21-13(14)4/h8,10,12,17H,9H2,1-7H3,(H,18,19)
InChIKeyNBSBWQNYGFPRDS-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate

tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate (PubChem CID 102794758) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate
PubChem CID102794758
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Nametert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate
SMILESCc1cc(C(C)NCC(C)NC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C16H28N2O2S/c1-10(18-15(19)20-16(5,6)7)9-17-12(3)14-8-11(2)21-13(14)4/h8,10,12,17H,9H2,1-7H3,(H,18,19)
InChIKeyNBSBWQNYGFPRDS-UHFFFAOYSA-N
XLogP3.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate (CID 102794758) is tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate is Cc1cc(C(C)NCC(C)NC(=O)OC(C)(C)C)c(C)s1.
What is the InChIKey of tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate?
The InChIKey is NBSBWQNYGFPRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-10(18-15(19)20-16(5,6)7)9-17-12(3)14-8-11(2)21-13(14)4/h8,10,12,17H,9H2,1-7H3,(H,18,19).
What are the key properties of tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate has a molecular weight of 312.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propan-2-yl]carbamate is sourced from PubChem (CID 102794758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).