(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide

C20H25N3O2S — CID 7237051

IUPAC(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCC[C@@H](C)N(CC(=O)Nc1nc(C)c(C)s1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-5-14(2)23(19(25)12-11-17-9-7-6-8-10-17)13-18(24)22-20-21-15(3)16(4)26-20/h6-12,14H,5,13H2,1-4H3,(H,21,22,24)/b12-11+/t14-/m1/s1
InChIKeyYCBQKYVQXMSFJX-GCZGRYASSA-N
MW371.51 g/mol
LogP4.04
Rot. Bonds7

About (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 7237051) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID7237051
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCC[C@@H](C)N(CC(=O)Nc1nc(C)c(C)s1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-5-14(2)23(19(25)12-11-17-9-7-6-8-10-17)13-18(24)22-20-21-15(3)16(4)26-20/h6-12,14H,5,13H2,1-4H3,(H,21,22,24)/b12-11+/t14-/m1/s1
InChIKeyYCBQKYVQXMSFJX-GCZGRYASSA-N
XLogP4.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.04
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

N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 7201799
N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3364867
(E)-N-[(2R)-butan-2-yl]-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 813648
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(E)-2-phenylethenyl]urea
CID 108903306
2-[dimethylcarbamoyl(propan-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 42768385
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3495587
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 51151024
(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
CID 93111358
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906990
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 7237051) is (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide is CC[C@@H](C)N(CC(=O)Nc1nc(C)c(C)s1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is YCBQKYVQXMSFJX-GCZGRYASSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-5-14(2)23(19(25)12-11-17-9-7-6-8-10-17)13-18(24)22-20-21-15(3)16(4)26-20/h6-12,14H,5,13H2,1-4H3,(H,21,22,24)/b12-11+/t14-/m1/s1.
What are the key properties of (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 371.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 7237051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).