N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H32N4O5S — CID 46374566

IUPACN-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOC(CNC(=O)c1sc2ncn(CC(=O)N3CCCC(C)C3)c(=O)c2c1C)OCC
InChIInChI=1S/C22H32N4O5S/c1-5-30-17(31-6-2)10-23-20(28)19-15(4)18-21(32-19)24-13-26(22(18)29)12-16(27)25-9-7-8-14(3)11-25/h13-14,17H,5-12H2,1-4H3,(H,23,28)
InChIKeyGVISAFSKZRATGT-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.15
Rot. Bonds9

About N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46374566) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46374566
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC NameN-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOC(CNC(=O)c1sc2ncn(CC(=O)N3CCCC(C)C3)c(=O)c2c1C)OCC
InChIInChI=1S/C22H32N4O5S/c1-5-30-17(31-6-2)10-23-20(28)19-15(4)18-21(32-19)24-13-26(22(18)29)12-16(27)25-9-7-8-14(3)11-25/h13-14,17H,5-12H2,1-4H3,(H,23,28)
InChIKeyGVISAFSKZRATGT-UHFFFAOYSA-N
XLogP2.15
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 5203978
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3604620
3-(2-ethoxyethyl)-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065777
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
ethyl 3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809449
3,5-dimethyl-N-[2-(3-methylpiperidin-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55717832
N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5240345
N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617156
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3579465
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3526239
(7R)-7-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875758
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 46374566) is N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCOC(CNC(=O)c1sc2ncn(CC(=O)N3CCCC(C)C3)c(=O)c2c1C)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GVISAFSKZRATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-5-30-17(31-6-2)10-23-20(28)19-15(4)18-21(32-19)24-13-26(22(18)29)12-16(27)25-9-7-8-14(3)11-25/h13-14,17H,5-12H2,1-4H3,(H,23,28).
What are the key properties of N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46374566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).