2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide

C26H32N4O4S — CID 126479746

IUPAC2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cnc2sc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)c2c1=O
InChIInChI=1S/C26H32N4O4S/c1-18-22-24(28-17-30(25(22)32)16-21(31)27-11-6-14-34-2)35-23(18)26(33)29-12-9-20(10-13-29)15-19-7-4-3-5-8-19/h3-5,7-8,17,20H,6,9-16H2,1-2H3,(H,27,31)
InChIKeyJTXXSQYXUQRJIL-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.01
Rot. Bonds9

About 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide

2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126479746) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide
PubChem CID126479746
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cnc2sc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)c2c1=O
InChIInChI=1S/C26H32N4O4S/c1-18-22-24(28-17-30(25(22)32)16-21(31)27-11-6-14-34-2)35-23(18)26(33)29-12-9-20(10-13-29)15-19-7-4-3-5-8-19/h3-5,7-8,17,20H,6,9-16H2,1-2H3,(H,27,31)
InChIKeyJTXXSQYXUQRJIL-UHFFFAOYSA-N
XLogP3.01
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986456
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
N-cyclohexyl-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4654533
3-[2-(diethylamino)-2-oxoethyl]-N-(3-methoxypropyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330602
N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479780
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072120
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5082157
benzyl 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874123

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide (CID 126479746) is 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cnc2sc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)c2c1=O.
What is the InChIKey of 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is JTXXSQYXUQRJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-18-22-24(28-17-30(25(22)32)16-21(31)27-11-6-14-34-2)35-23(18)26(33)29-12-9-20(10-13-29)15-19-7-4-3-5-8-19/h3-5,7-8,17,20H,6,9-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide?
2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 496.63 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126479746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).