(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C24H29N3O5S — CID 55944382

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1csc2nc(COC(=O)[C@@H]3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n12
InChIInChI=1S/C24H29N3O5S/c1-13-12-33-23-25-17(5-20(29)27(13)23)11-32-21(30)19-6-18(28)10-26(19)22(31)24-7-14-2-15(8-24)4-16(3-14)9-24/h5,12,14-16,18-19,28H,2-4,6-11H2,1H3/t14?,15?,16?,18?,19-,24?/m0/s1
InChIKeyDBQCEBKFTWHLAF-WKXRFTPASA-N
MW471.58 g/mol
LogP2.29
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55944382) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55944382
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1csc2nc(COC(=O)[C@@H]3CC(O)CN3C(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n12
InChIInChI=1S/C24H29N3O5S/c1-13-12-33-23-25-17(5-20(29)27(13)23)11-32-21(30)19-6-18(28)10-26(19)22(31)24-7-14-2-15(8-24)4-16(3-14)9-24/h5,12,14-16,18-19,28H,2-4,6-11H2,1H3/t14?,15?,16?,18?,19-,24?/m0/s1
InChIKeyDBQCEBKFTWHLAF-WKXRFTPASA-N
XLogP2.29
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55944382) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1csc2nc(COC(=O)[C@@H]3CC(O)CN3C(=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 (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DBQCEBKFTWHLAF-WKXRFTPASA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-13-12-33-23-25-17(5-20(29)27(13)23)11-32-21(30)19-6-18(28)10-26(19)22(31)24-7-14-2-15(8-24)4-16(3-14)9-24/h5,12,14-16,18-19,28H,2-4,6-11H2,1H3/t14?,15?,16?,18?,19-,24?/m0/s1.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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 (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55944382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).