2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C24H29N3O3S — CID 86971611

IUPAC2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC(C)(C)C1OCCCC1CNC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)20-17(10-7-11-30-20)13-25-21(28)19-14-26-23-27(22(19)29)15-18(31-23)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,20H,7,10-13H2,1-3H3,(H,25,28)
InChIKeyNXMJUQHWSUNVDB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.92
Rot. Bonds5

About 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 86971611) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID86971611
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC(C)(C)C1OCCCC1CNC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)20-17(10-7-11-30-20)13-25-21(28)19-14-26-23-27(22(19)29)15-18(31-23)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,20H,7,10-13H2,1-3H3,(H,25,28)
InChIKeyNXMJUQHWSUNVDB-UHFFFAOYSA-N
XLogP3.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 166286640
N-(3-anilino-3-oxopropyl)-2-benzyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86946499
2-benzyl-N-[1-(4-fluorophenoxy)propan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86890376
2-benzyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86891951
2-benzyl-6-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86895841
N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 99809033
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 146153070
6-[(2-tert-butyloxan-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 119186019
2-benzyl-6-[4-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86890347
N-[(2-tert-butyloxan-3-yl)methyl]-2-(furan-2-yl)-1,3-thiazole-5-carboxamide
CID 86971621
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
2-benzyl-6-(3-pyrazol-1-ylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86891881

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 86971611) is 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC(C)(C)C1OCCCC1CNC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O.
What is the InChIKey of 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is NXMJUQHWSUNVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2,3)20-17(10-7-11-30-20)13-25-21(28)19-14-26-23-27(22(19)29)15-18(31-23)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,20H,7,10-13H2,1-3H3,(H,25,28).
What are the key properties of 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 86971611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).