(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C16H19N3OS — CID 86932070

IUPAC(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cccc(CN(C)C)c2)cs1
InChIInChI=1S/C16H19N3OS/c1-12-17-15(11-21-12)7-8-16(20)18-14-6-4-5-13(9-14)10-19(2)3/h4-9,11H,10H2,1-3H3,(H,18,20)/b8-7+
InChIKeyLRUIINOPMZLWIS-BQYQJAHWSA-N
MW301.42 g/mol
LogP3.17
Rot. Bonds5

About (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 86932070) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID86932070
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cccc(CN(C)C)c2)cs1
InChIInChI=1S/C16H19N3OS/c1-12-17-15(11-21-12)7-8-16(20)18-14-6-4-5-13(9-14)10-19(2)3/h4-9,11H,10H2,1-3H3,(H,18,20)/b8-7+
InChIKeyLRUIINOPMZLWIS-BQYQJAHWSA-N
XLogP3.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 41191672
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55993599
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 30859343
(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 60587451

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 86932070) is (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2cccc(CN(C)C)c2)cs1.
What is the InChIKey of (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is LRUIINOPMZLWIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-17-15(11-21-12)7-8-16(20)18-14-6-4-5-13(9-14)10-19(2)3/h4-9,11H,10H2,1-3H3,(H,18,20)/b8-7+.
What are the key properties of (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 301.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 86932070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).