N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine

C26H24N2OS2 — CID 139688350

IUPACN-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCN(CC#Cc1ccccc1)Cc1cccc(OCc2csc(-c3ccsc3)n2)c1
InChIInChI=1S/C26H24N2OS2/c1-2-28(14-7-11-21-8-4-3-5-9-21)17-22-10-6-12-25(16-22)29-18-24-20-31-26(27-24)23-13-15-30-19-23/h3-6,8-10,12-13,15-16,19-20H,2,14,17-18H2,1H3
InChIKeyLWWKVVKYRQUPLC-UHFFFAOYSA-N
MW444.63 g/mol
LogP6.32
Rot. Bonds8

About N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine

N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (PubChem CID 139688350) has the molecular formula C26H24N2OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
PubChem CID139688350
Molecular FormulaC26H24N2OS2
Molecular Weight444.63 g/mol
Exact Mass444.13
IUPAC NameN-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCN(CC#Cc1ccccc1)Cc1cccc(OCc2csc(-c3ccsc3)n2)c1
InChIInChI=1S/C26H24N2OS2/c1-2-28(14-7-11-21-8-4-3-5-9-21)17-22-10-6-12-25(16-22)29-18-24-20-31-26(27-24)23-13-15-30-19-23/h3-6,8-10,12-13,15-16,19-20H,2,14,17-18H2,1H3
InChIKeyLWWKVVKYRQUPLC-UHFFFAOYSA-N
XLogP6.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine
CID 139688352
[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 106485183
3-[[ethyl(3-phenylprop-2-ynyl)amino]methyl]phenol
CID 139688349
N-ethyl-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4675153
N-methyl-1-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 106486267
4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 66437775
N-[[3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]hydroxylamine
CID 10497495
2-[2-[3-(diethylaminomethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135835
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665
[3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 106485150
5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]pyridine-3-carboxylic acid
CID 63851176
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine (CID 139688350) is N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is CCN(CC#Cc1ccccc1)Cc1cccc(OCc2csc(-c3ccsc3)n2)c1.
What is the InChIKey of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is LWWKVVKYRQUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS2/c1-2-28(14-7-11-21-8-4-3-5-9-21)17-22-10-6-12-25(16-22)29-18-24-20-31-26(27-24)23-13-15-30-19-23/h3-6,8-10,12-13,15-16,19-20H,2,14,17-18H2,1H3.
What are the key properties of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 444.63 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 139688350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).