N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

C16H29N3S — CID 82430699

IUPACN-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1sc(CCN2CCCC2)nc1CC
InChIInChI=1S/C16H29N3S/c1-3-5-9-17-13-15-14(4-2)18-16(20-15)8-12-19-10-6-7-11-19/h17H,3-13H2,1-2H3
InChIKeyRWXDTFUGHGWIEU-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.23
Rot. Bonds9

About N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82430699) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82430699
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1sc(CCN2CCCC2)nc1CC
InChIInChI=1S/C16H29N3S/c1-3-5-9-17-13-15-14(4-2)18-16(20-15)8-12-19-10-6-7-11-19/h17H,3-13H2,1-2H3
InChIKeyRWXDTFUGHGWIEU-UHFFFAOYSA-N
XLogP3.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82430699) is N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1sc(CCN2CCCC2)nc1CC.
What is the InChIKey of N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is RWXDTFUGHGWIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-3-5-9-17-13-15-14(4-2)18-16(20-15)8-12-19-10-6-7-11-19/h17H,3-13H2,1-2H3.
What are the key properties of N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 295.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82430699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).