(E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

C19H20N4OS — CID 9471279

IUPAC(E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)s1
InChIInChI=1S/C19H20N4OS/c1-14-4-9-18(25-14)10-11-19(24)22(3)15(2)16-5-7-17(8-6-16)23-13-20-12-21-23/h4-13,15H,1-3H3/b11-10+/t15-/m0/s1
InChIKeyBIGZAROCTRUMRG-NKSUMMKUSA-N
MW352.46 g/mol
LogP3.87
Rot. Bonds5

About (E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

(E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 9471279) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (E)-N-methyl-3-(5-methylthiophen-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-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID9471279
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)s1
InChIInChI=1S/C19H20N4OS/c1-14-4-9-18(25-14)10-11-19(24)22(3)15(2)16-5-7-17(8-6-16)23-13-20-12-21-23/h4-13,15H,1-3H3/b11-10+/t15-/m0/s1
InChIKeyBIGZAROCTRUMRG-NKSUMMKUSA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.87
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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Related Compounds

(E)-N-methyl-3-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 9471293
(E)-N-methyl-3-(4-nitrophenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51201649
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
5-acetamido-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 24610948
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N,3-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,2-oxazole-5-carboxamide
CID 51207161
(E)-3-(3-methoxy-4-propoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 46612832
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
(E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 26129842
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(5-methylthiophen-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-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 9471279) is (E)-N-methyl-3-(5-methylthiophen-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-(5-methylthiophen-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-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)s1.
What is the InChIKey of (E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is BIGZAROCTRUMRG-NKSUMMKUSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-14-4-9-18(25-14)10-11-19(24)22(3)15(2)16-5-7-17(8-6-16)23-13-20-12-21-23/h4-13,15H,1-3H3/b11-10+/t15-/m0/s1.
What are the key properties of (E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-N-methyl-3-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 352.46 g/mol, XLogP of 3.87, 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-(5-methylthiophen-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 9471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).