N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide

C16H20N4O2S — CID 78343407

IUPACN-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCNC2NC1=S)NCc1ccccc1
InChIInChI=1S/C16H20N4O2S/c21-13(18-9-11-5-2-1-3-6-11)10-20-15(22)12-7-4-8-17-14(12)19-16(20)23/h1-3,5-6,12,14,17H,4,7-10H2,(H,18,21)(H,19,23)
InChIKeyLRMWMNMFAKFKBN-UHFFFAOYSA-N
MW332.43 g/mol
LogP0.35
Rot. Bonds4

About N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide

N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 78343407) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID78343407
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCNC2NC1=S)NCc1ccccc1
InChIInChI=1S/C16H20N4O2S/c21-13(18-9-11-5-2-1-3-6-11)10-20-15(22)12-7-4-8-17-14(12)19-16(20)23/h1-3,5-6,12,14,17H,4,7-10H2,(H,18,21)(H,19,23)
InChIKeyLRMWMNMFAKFKBN-UHFFFAOYSA-N
XLogP0.35
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 75189548
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86941957
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
N-benzyl-2-pyrazolidin-1-ylacetamide
CID 130927629
N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 2139458
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide (CID 78343407) is N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide is O=C(CN1C(=O)C2CCCNC2NC1=S)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is LRMWMNMFAKFKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-13(18-9-11-5-2-1-3-6-11)10-20-15(22)12-7-4-8-17-14(12)19-16(20)23/h1-3,5-6,12,14,17H,4,7-10H2,(H,18,21)(H,19,23).
What are the key properties of N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 332.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 78343407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).