N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

C14H21N3S2 — CID 55074413

IUPACN-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN(C)Cc2ccsc2)cs1
InChIInChI=1S/C14H21N3S2/c1-3-5-15-7-14-16-13(11-19-14)9-17(2)8-12-4-6-18-10-12/h4,6,10-11,15H,3,5,7-9H2,1-2H3
InChIKeyXKCZQRNVQVCHBI-UHFFFAOYSA-N
MW295.48 g/mol
LogP3.34
Rot. Bonds8

About N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine

N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 55074413) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID55074413
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC NameN-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN(C)Cc2ccsc2)cs1
InChIInChI=1S/C14H21N3S2/c1-3-5-15-7-14-16-13(11-19-14)9-17(2)8-12-4-6-18-10-12/h4,6,10-11,15H,3,5,7-9H2,1-2H3
InChIKeyXKCZQRNVQVCHBI-UHFFFAOYSA-N
XLogP3.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 55074413) is N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(CN(C)Cc2ccsc2)cs1.
What is the InChIKey of N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is XKCZQRNVQVCHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c1-3-5-15-7-14-16-13(11-19-14)9-17(2)8-12-4-6-18-10-12/h4,6,10-11,15H,3,5,7-9H2,1-2H3.
What are the key properties of N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 295.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).