2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide

C22H20N4O3S — CID 53043579

IUPAC2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1cccc(C2=Nc3cccnc3N(CC(=O)NCc3cccs3)C(=O)C2)c1
InChIInChI=1S/C22H20N4O3S/c1-29-16-6-2-5-15(11-16)19-12-21(28)26(22-18(25-19)8-3-9-23-22)14-20(27)24-13-17-7-4-10-30-17/h2-11H,12-14H2,1H3,(H,24,27)
InChIKeyLNAPHZDRPNVNBF-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 53043579) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID53043579
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1cccc(C2=Nc3cccnc3N(CC(=O)NCc3cccs3)C(=O)C2)c1
InChIInChI=1S/C22H20N4O3S/c1-29-16-6-2-5-15(11-16)19-12-21(28)26(22-18(25-19)8-3-9-23-22)14-20(27)24-13-17-7-4-10-30-17/h2-11H,12-14H2,1H3,(H,24,27)
InChIKeyLNAPHZDRPNVNBF-UHFFFAOYSA-N
XLogP3.33
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53109253
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109295
2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53035679
N-(2-bromophenyl)-2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109258
N-(2-ethyl-6-methylphenyl)-2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035683
2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 98254979
N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109388
N-[(2-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035700
2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53109283
N-(2-ethyl-6-methylphenyl)-2-(4-oxo-2-phenyl-3H-pyrido[2,3-b][1,4]diazepin-5-yl)acetamide
CID 53035656
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029065
2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53035820

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 53043579) is 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide is COc1cccc(C2=Nc3cccnc3N(CC(=O)NCc3cccs3)C(=O)C2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LNAPHZDRPNVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-16-6-2-5-15(11-16)19-12-21(28)26(22-18(25-19)8-3-9-23-22)14-20(27)24-13-17-7-4-10-30-17/h2-11H,12-14H2,1H3,(H,24,27).
What are the key properties of 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 53043579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).