N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

C18H19N3S2 — CID 51969900

IUPACN-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESc1ccc(Nc2nc(CN3CCC[C@H]3c3cccs3)cs2)cc1
InChIInChI=1S/C18H19N3S2/c1-2-6-14(7-3-1)19-18-20-15(13-23-18)12-21-10-4-8-16(21)17-9-5-11-22-17/h1-3,5-7,9,11,13,16H,4,8,10,12H2,(H,19,20)/t16-/m0/s1
InChIKeyAOGGAADGHPVNDT-INIZCTEOSA-N
MW341.51 g/mol
LogP5.29
Rot. Bonds5

About N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 51969900) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID51969900
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC NameN-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESc1ccc(Nc2nc(CN3CCC[C@H]3c3cccs3)cs2)cc1
InChIInChI=1S/C18H19N3S2/c1-2-6-14(7-3-1)19-18-20-15(13-23-18)12-21-10-4-8-16(21)17-9-5-11-22-17/h1-3,5-7,9,11,13,16H,4,8,10,12H2,(H,19,20)/t16-/m0/s1
InChIKeyAOGGAADGHPVNDT-INIZCTEOSA-N
XLogP5.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 51969900) is N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is c1ccc(Nc2nc(CN3CCC[C@H]3c3cccs3)cs2)cc1.
What is the InChIKey of N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is AOGGAADGHPVNDT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-2-6-14(7-3-1)19-18-20-15(13-23-18)12-21-10-4-8-16(21)17-9-5-11-22-17/h1-3,5-7,9,11,13,16H,4,8,10,12H2,(H,19,20)/t16-/m0/s1.
What are the key properties of N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 341.51 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 51969900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).