(E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide

C18H23N3OS — CID 95336788

IUPAC(E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESC[C@@H](NC(C)(C)CNC(=O)/C=C/c1cscn1)c1ccccc1
InChIInChI=1S/C18H23N3OS/c1-14(15-7-5-4-6-8-15)21-18(2,3)12-19-17(22)10-9-16-11-23-13-20-16/h4-11,13-14,21H,12H2,1-3H3,(H,19,22)/b10-9+/t14-/m1/s1
InChIKeyLJNMZRGCBJPQJY-ATWMFIQVSA-N
MW329.47 g/mol
LogP3.40
Rot. Bonds7

About (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 95336788) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
PubChem CID95336788
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESC[C@@H](NC(C)(C)CNC(=O)/C=C/c1cscn1)c1ccccc1
InChIInChI=1S/C18H23N3OS/c1-14(15-7-5-4-6-8-15)21-18(2,3)12-19-17(22)10-9-16-11-23-13-20-16/h4-11,13-14,21H,12H2,1-3H3,(H,19,22)/b10-9+/t14-/m1/s1
InChIKeyLJNMZRGCBJPQJY-ATWMFIQVSA-N
XLogP3.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide (CID 95336788) is (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide is C[C@@H](NC(C)(C)CNC(=O)/C=C/c1cscn1)c1ccccc1.
What is the InChIKey of (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is LJNMZRGCBJPQJY-ATWMFIQVSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14(15-7-5-4-6-8-15)21-18(2,3)12-19-17(22)10-9-16-11-23-13-20-16/h4-11,13-14,21H,12H2,1-3H3,(H,19,22)/b10-9+/t14-/m1/s1.
What are the key properties of (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 329.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-2-[[(1R)-1-phenylethyl]amino]propyl]-3-(1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 95336788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).