N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide

C22H21N3O5S — CID 654783

IUPACN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(Cc1cccs1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccco1
InChIInChI=1S/C22H21N3O5S/c26-20(23-11-16-5-3-9-29-16)13-24(12-17-6-4-10-31-17)21(27)14-25-18-7-1-2-8-19(18)30-15-22(25)28/h1-10H,11-15H2,(H,23,26)
InChIKeyLYGXRMXSEPNATM-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.41
Rot. Bonds8

About N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide

N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 654783) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID654783
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(Cc1cccs1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccco1
InChIInChI=1S/C22H21N3O5S/c26-20(23-11-16-5-3-9-29-16)13-24(12-17-6-4-10-31-17)21(27)14-25-18-7-1-2-8-19(18)30-15-22(25)28/h1-10H,11-15H2,(H,23,26)
InChIKeyLYGXRMXSEPNATM-UHFFFAOYSA-N
XLogP2.41
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 10735128
Thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10248783
Furan-2-carboxylic acid [3-methyl-1-(2-thiophen-2-yl-ethyl)-piperidin-4-yl]-phenyl-amide
CID 13653720
N-[(1Z)-3-[(2-methoxyphenyl)amino]-3-oxo-1-(thiophen-2-yl)prop-1-en-2-yl]furan-2-carboxamide
CID 1591814
[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 896558
N-[(1Z)-3-[(4-methoxyphenyl)amino]-3-oxo-1-(thiophen-2-yl)prop-1-en-2-yl]furan-2-carboxamide
CID 1597340
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 10617524
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 655269
5-bromo-N-{4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}furan-2-carboxamide
CID 4364871
Furan-2-carboxylic acid (2-methoxy-phenyl)-[3-methyl-1-(2-thiophen-2-yl-ethyl)-piperidin-4-yl]-amide
CID 13653772
Furan-2-carboxylic acid (cyclopentylcarbamoyl-thiophen-2-yl-methyl)-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
CID 644807
N-[2,5-dimethoxy-4-[[oxo(thiophen-2-yl)methyl]amino]phenyl]-2-furancarboxamide
CID 648371

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 654783) is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(Cc1cccs1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccco1.
What is the InChIKey of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LYGXRMXSEPNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-20(23-11-16-5-3-9-29-16)13-24(12-17-6-4-10-31-17)21(27)14-25-18-7-1-2-8-19(18)30-15-22(25)28/h1-10H,11-15H2,(H,23,26).
What are the key properties of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 654783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).