4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide

C21H22N4O3S — CID 17466318

IUPAC4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(OCC(N)=O)cc3)n2)c1C
InChIInChI=1S/C21H22N4O3S/c1-4-9-25-13(2)10-17(14(25)3)18-12-29-21(23-18)24-20(27)15-5-7-16(8-6-15)28-11-19(22)26/h4-8,10,12H,1,9,11H2,2-3H3,(H2,22,26)(H,23,24,27)
InChIKeyKWDQPGYMIRZCOE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.53
Rot. Bonds8

About 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide

4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 17466318) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID17466318
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(OCC(N)=O)cc3)n2)c1C
InChIInChI=1S/C21H22N4O3S/c1-4-9-25-13(2)10-17(14(25)3)18-12-29-21(23-18)24-20(27)15-5-7-16(8-6-15)28-11-19(22)26/h4-8,10,12H,1,9,11H2,2-3H3,(H2,22,26)(H,23,24,27)
InChIKeyKWDQPGYMIRZCOE-UHFFFAOYSA-N
XLogP3.53
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 17444447
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 25475169
4-acetamido-N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2457145
4-(2-amino-2-oxoethoxy)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 8565270
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878336
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 126797870
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17455131
4-(2-amino-2-oxoethoxy)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 17433671
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18289126
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 24627452
1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
CID 16550442
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24595488

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide (CID 17466318) is 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide is C=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(OCC(N)=O)cc3)n2)c1C.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is KWDQPGYMIRZCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-9-25-13(2)10-17(14(25)3)18-12-29-21(23-18)24-20(27)15-5-7-16(8-6-15)28-11-19(22)26/h4-8,10,12H,1,9,11H2,2-3H3,(H2,22,26)(H,23,24,27).
What are the key properties of 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 410.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 17466318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).