N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide

C23H23N5O3S — CID 73329567

IUPACN-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
SMILESNC1NC(SCC(=O)Nc2cccc3ccccc23)NC(=O)C1NC(=O)c1ccccc1
InChIInChI=1S/C23H23N5O3S/c24-20-19(26-21(30)15-8-2-1-3-9-15)22(31)28-23(27-20)32-13-18(29)25-17-12-6-10-14-7-4-5-11-16(14)17/h1-12,19-20,23,27H,13,24H2,(H,25,29)(H,26,30)(H,28,31)
InChIKeyKBVDDUZGXLKCAQ-UHFFFAOYSA-N
MW449.54 g/mol
LogP1.60
Rot. Bonds6

About N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide

N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide (PubChem CID 73329567) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
PubChem CID73329567
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
SMILESNC1NC(SCC(=O)Nc2cccc3ccccc23)NC(=O)C1NC(=O)c1ccccc1
InChIInChI=1S/C23H23N5O3S/c24-20-19(26-21(30)15-8-2-1-3-9-15)22(31)28-23(27-20)32-13-18(29)25-17-12-6-10-14-7-4-5-11-16(14)17/h1-12,19-20,23,27H,13,24H2,(H,25,29)(H,26,30)(H,28,31)
InChIKeyKBVDDUZGXLKCAQ-UHFFFAOYSA-N
XLogP1.60
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
CID 78453327
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329636
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
CID 73329635
methyl 2-[(4-amino-5-benzamido-6-oxo-1,3-diazinan-2-yl)sulfanyl]butanoate
CID 73329584
N-[4-acetamido-2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide
CID 73451072
2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7224452
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
2-(2-hydrazinyl-4-oxo-1,3-thiazolidin-5-yl)-N-naphthalen-1-ylacetamide
CID 140985283
2-amino-N-naphthalen-1-ylacetamide;hydrochloride
CID 47003070
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 73220456
3-(4-benzoylpiperidin-1-yl)-N-naphthalen-1-ylpropanamide
CID 33215004
N-(3-acetylphenyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9422642

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide?
The IUPAC name of N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide (CID 73329567) is N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide?
The canonical SMILES for N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide is NC1NC(SCC(=O)Nc2cccc3ccccc23)NC(=O)C1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide?
The InChIKey is KBVDDUZGXLKCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c24-20-19(26-21(30)15-8-2-1-3-9-15)22(31)28-23(27-20)32-13-18(29)25-17-12-6-10-14-7-4-5-11-16(14)17/h1-12,19-20,23,27H,13,24H2,(H,25,29)(H,26,30)(H,28,31).
What are the key properties of N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide?
N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide has a molecular weight of 449.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]benzamide is sourced from PubChem (CID 73329567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).