N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C19H22N4O4S2 — CID 46605047

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1
InChIInChI=1S/C19H22N4O4S2/c1-11(21-16(25)9-6-13-4-7-14(27-3)8-5-13)17(26)23-19-22-12(2)18(29-19)28-10-15(20)24/h4-9,11H,10H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23,26)/b9-6+
InChIKeyQFBPXQGXLKQXSB-RMKNXTFCSA-N
MW434.54 g/mol
LogP2.19
Rot. Bonds9

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 46605047) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID46605047
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1
InChIInChI=1S/C19H22N4O4S2/c1-11(21-16(25)9-6-13-4-7-14(27-3)8-5-13)17(26)23-19-22-12(2)18(29-19)28-10-15(20)24/h4-9,11H,10H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23,26)/b9-6+
InChIKeyQFBPXQGXLKQXSB-RMKNXTFCSA-N
XLogP2.19
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
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N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)propanamide
CID 91943875
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-pyridin-4-yloxyphenyl)propanamide
CID 49363843
N-(2-butylpyrazol-3-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55674580
N-(3-hydroxyphenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 78783119
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440355
N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46402193
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 46605047) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is QFBPXQGXLKQXSB-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-11(21-16(25)9-6-13-4-7-14(27-3)8-5-13)17(26)23-19-22-12(2)18(29-19)28-10-15(20)24/h4-9,11H,10H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23,26)/b9-6+.
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46605047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).