N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine

C16H28N4S — CID 63519927

IUPACN-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(N2CCC(N3CCCC3)C2)nc1CC
InChIInChI=1S/C16H28N4S/c1-3-14-15(11-17-4-2)21-16(18-14)20-10-7-13(12-20)19-8-5-6-9-19/h13,17H,3-12H2,1-2H3
InChIKeyPFVUGWWFTZPHGF-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.49
Rot. Bonds6

About N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine

N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 63519927) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID63519927
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC NameN-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(N2CCC(N3CCCC3)C2)nc1CC
InChIInChI=1S/C16H28N4S/c1-3-14-15(11-17-4-2)21-16(18-14)20-10-7-13(12-20)19-8-5-6-9-19/h13,17H,3-12H2,1-2H3
InChIKeyPFVUGWWFTZPHGF-UHFFFAOYSA-N
XLogP2.49
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 63519927) is N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(N2CCC(N3CCCC3)C2)nc1CC.
What is the InChIKey of N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is PFVUGWWFTZPHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-3-14-15(11-17-4-2)21-16(18-14)20-10-7-13(12-20)19-8-5-6-9-19/h13,17H,3-12H2,1-2H3.
What are the key properties of N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 308.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 63519927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).