(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C24H29N3O4S — CID 55323335

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1csc2nc(COC(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n12
InChIInChI=1S/C24H29N3O4S/c1-14-13-32-23-25-18(8-20(28)27(14)23)12-31-21(29)19-3-2-4-26(19)22(30)24-9-15-5-16(10-24)7-17(6-15)11-24/h8,13,15-17,19H,2-7,9-12H2,1H3
InChIKeyCTIDMRYNVZBCET-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.32
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55323335) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55323335
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1csc2nc(COC(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n12
InChIInChI=1S/C24H29N3O4S/c1-14-13-32-23-25-18(8-20(28)27(14)23)12-31-21(29)19-3-2-4-26(19)22(30)24-9-15-5-16(10-24)7-17(6-15)11-24/h8,13,15-17,19H,2-7,9-12H2,1H3
InChIKeyCTIDMRYNVZBCET-UHFFFAOYSA-N
XLogP3.32
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55323335) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is Cc1csc2nc(COC(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is CTIDMRYNVZBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-14-13-32-23-25-18(8-20(28)27(14)23)12-31-21(29)19-3-2-4-26(19)22(30)24-9-15-5-16(10-24)7-17(6-15)11-24/h8,13,15-17,19H,2-7,9-12H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55323335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).