(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

C18H18N4OS — CID 9471293

IUPAC(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)/C=C/c1cccs1
InChIInChI=1S/C18H18N4OS/c1-14(21(2)18(23)10-9-17-4-3-11-24-17)15-5-7-16(8-6-15)22-13-19-12-20-22/h3-14H,1-2H3/b10-9+/t14-/m0/s1
InChIKeyLIMOYXUEFGKYCF-HBWSCVEGSA-N
MW338.44 g/mol
LogP3.56
Rot. Bonds5

About (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 9471293) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID9471293
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)/C=C/c1cccs1
InChIInChI=1S/C18H18N4OS/c1-14(21(2)18(23)10-9-17-4-3-11-24-17)15-5-7-16(8-6-15)22-13-19-12-20-22/h3-14H,1-2H3/b10-9+/t14-/m0/s1
InChIKeyLIMOYXUEFGKYCF-HBWSCVEGSA-N
XLogP3.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 9471293) is (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is LIMOYXUEFGKYCF-HBWSCVEGSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-14(21(2)18(23)10-9-17-4-3-11-24-17)15-5-7-16(8-6-15)22-13-19-12-20-22/h3-14H,1-2H3/b10-9+/t14-/m0/s1.
What are the key properties of (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 338.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 9471293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).