N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide

C18H24N4O3S — CID 78482434

IUPACN-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccccc3)CCNC2N(C)C1=O
InChIInChI=1S/C18H24N4O3S/c1-21-16-15(17(24)22(2)18(21)25)13(8-9-19-16)26-11-14(23)20-10-12-6-4-3-5-7-12/h3-7,13,15-16,19H,8-11H2,1-2H3,(H,20,23)
InChIKeySRMIFRFPUKHZIL-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.86
Rot. Bonds5

About N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide

N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 78482434) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID78482434
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccccc3)CCNC2N(C)C1=O
InChIInChI=1S/C18H24N4O3S/c1-21-16-15(17(24)22(2)18(21)25)13(8-9-19-16)26-11-14(23)20-10-12-6-4-3-5-7-12/h3-7,13,15-16,19H,8-11H2,1-2H3,(H,20,23)
InChIKeySRMIFRFPUKHZIL-UHFFFAOYSA-N
XLogP0.86
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

1-N-benzyl-3-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 3222825
N~3~-benzyl-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide
CID 3244897
1,3-dimethyl-6-(2-phenylethyl)hexahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 654787
US10562891, Example 147
CID 154826830
(7S,9aR)-N-benzyl-7-isobutyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56852903
(7R,9aR)-N-benzyl-7-[(benzylthio)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56860407
US10562891, Example 141
CID 154826824
N-ethyl-2-(3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46069446
N-Benzyl-1-(3-ethyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-3-piperidinecarboxamide
CID 53107375
1-(3-ethyl-1-methyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-N-[4-(methylsulfanyl)benzyl]-3-piperidinecarboxamide
CID 53107387
N-benzyl-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperidine-3-carboxamide
CID 53107440
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-YL)-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
CID 53107452

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 78482434) is N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide is CN1C(=O)C2C(SCC(=O)NCc3ccccc3)CCNC2N(C)C1=O.
What is the InChIKey of N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is SRMIFRFPUKHZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-21-16-15(17(24)22(2)18(21)25)13(8-9-19-16)26-11-14(23)20-10-12-6-4-3-5-7-12/h3-7,13,15-16,19H,8-11H2,1-2H3,(H,20,23).
What are the key properties of N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 376.48 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 78482434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).