N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide

C16H22BrN3O3S — CID 154706726

IUPACN-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br
InChIInChI=1S/C16H22BrN3O3S/c1-2-15(21)18-11-16(22)20(12-14-13(17)3-10-24-14)5-4-19-6-8-23-9-7-19/h2-3,10H,1,4-9,11-12H2,(H,18,21)
InChIKeyXEAVKHSQVBLCGW-UHFFFAOYSA-N
MW416.34 g/mol
LogP1.47
Rot. Bonds8

About N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide

N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide (PubChem CID 154706726) has the molecular formula C16H22BrN3O3S and a molecular weight of 416.34 g/mol. Its IUPAC name is N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide
PubChem CID154706726
Molecular FormulaC16H22BrN3O3S
Molecular Weight416.34 g/mol
Exact Mass415.06
IUPAC NameN-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br
InChIInChI=1S/C16H22BrN3O3S/c1-2-15(21)18-11-16(22)20(12-14-13(17)3-10-24-14)5-4-19-6-8-23-9-7-19/h2-3,10H,1,4-9,11-12H2,(H,18,21)
InChIKeyXEAVKHSQVBLCGW-UHFFFAOYSA-N
XLogP1.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide (CID 154706726) is N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br.
What is the InChIKey of N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide?
The InChIKey is XEAVKHSQVBLCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3S/c1-2-15(21)18-11-16(22)20(12-14-13(17)3-10-24-14)5-4-19-6-8-23-9-7-19/h2-3,10H,1,4-9,11-12H2,(H,18,21).
What are the key properties of N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide?
N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 416.34 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromothiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154706726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).