(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C24H28N2O4S2 — CID 46610906

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccsc2)n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N2O4S2/c27-19-6-20(22(28)30-11-18-13-32-21(25-18)17-1-2-31-12-17)26(10-19)23(29)24-7-14-3-15(8-24)5-16(4-14)9-24/h1-2,12-16,19-20,27H,3-11H2/t14?,15?,16?,19?,20-,24?/m0/s1
InChIKeyKNRQVZLYNNRPPL-UITZDIETSA-N
MW472.63 g/mol
LogP4.09
Rot. Bonds5

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 46610906) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID46610906
Molecular FormulaC24H28N2O4S2
Molecular Weight472.63 g/mol
Exact Mass472.15
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccsc2)n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N2O4S2/c27-19-6-20(22(28)30-11-18-13-32-21(25-18)17-1-2-31-12-17)26(10-19)23(29)24-7-14-3-15(8-24)5-16(4-14)9-24/h1-2,12-16,19-20,27H,3-11H2/t14?,15?,16?,19?,20-,24?/m0/s1
InChIKeyKNRQVZLYNNRPPL-UITZDIETSA-N
XLogP4.09
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391897
(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
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 39967337
(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 45352671
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46623763
[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129451
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55935932
3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55939161
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55936399
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 46610906) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1csc(-c2ccsc2)n1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is KNRQVZLYNNRPPL-UITZDIETSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c27-19-6-20(22(28)30-11-18-13-32-21(25-18)17-1-2-31-12-17)26(10-19)23(29)24-7-14-3-15(8-24)5-16(4-14)9-24/h1-2,12-16,19-20,27H,3-11H2/t14?,15?,16?,19?,20-,24?/m0/s1.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 46610906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).