2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C25H27N5O4S — CID 43019059

IUPAC2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C25H27N5O4S/c1-15-18-20(31)27-17(14-16-8-3-2-4-9-16)28-22(18)35-19(15)21(32)26-12-7-13-30-23(33)25(29-24(30)34)10-5-6-11-25/h2-4,8-9H,5-7,10-14H2,1H3,(H,26,32)(H,29,34)(H,27,28,31)
InChIKeyLGYKOWZMQRBKCB-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.87
Rot. Bonds7

About 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 43019059) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID43019059
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C25H27N5O4S/c1-15-18-20(31)27-17(14-16-8-3-2-4-9-16)28-22(18)35-19(15)21(32)26-12-7-13-30-23(33)25(29-24(30)34)10-5-6-11-25/h2-4,8-9H,5-7,10-14H2,1H3,(H,26,32)(H,29,34)(H,27,28,31)
InChIKeyLGYKOWZMQRBKCB-UHFFFAOYSA-N
XLogP2.87
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 43004875
2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-benzyl-5-methyl-4-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551317
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24552792
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551791
2-benzyl-5-methyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865222
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 41490708
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-phenoxybenzamide
CID 41491009
2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935
2-benzyl-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24654737

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 43019059) is 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)sc2nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LGYKOWZMQRBKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-15-18-20(31)27-17(14-16-8-3-2-4-9-16)28-22(18)35-19(15)21(32)26-12-7-13-30-23(33)25(29-24(30)34)10-5-6-11-25/h2-4,8-9H,5-7,10-14H2,1H3,(H,26,32)(H,29,34)(H,27,28,31).
What are the key properties of 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 43019059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).