[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C22H32N2O4S — CID 7859157

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N2O4S/c1-13(22-8-14-5-15(9-22)7-16(6-14)10-22)23-18(25)11-28-20(27)17-12-29-21(2)4-3-19(26)24(17)21/h13-17H,3-12H2,1-2H3,(H,23,25)/t13-,14?,15?,16?,17-,21+,22?/m1/s1
InChIKeyILJIYSCFNJXAKN-YTSWYTRASA-N
MW420.58 g/mol
LogP2.70
Rot. Bonds5

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7859157) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7859157
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N2O4S/c1-13(22-8-14-5-15(9-22)7-16(6-14)10-22)23-18(25)11-28-20(27)17-12-29-21(2)4-3-19(26)24(17)21/h13-17H,3-12H2,1-2H3,(H,23,25)/t13-,14?,15?,16?,17-,21+,22?/m1/s1
InChIKeyILJIYSCFNJXAKN-YTSWYTRASA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823013
[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822700
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822864
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581158
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823267
[2-oxo-2-(propylcarbamoylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822867
[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822406
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822759
(2-benzamido-2-oxoethyl) (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822801
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822707
[2-oxo-2-(2-phenylethylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823342
[2-(4-acetylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823362

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7859157) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@@H](NC(=O)COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is ILJIYSCFNJXAKN-YTSWYTRASA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-13(22-8-14-5-15(9-22)7-16(6-14)10-22)23-18(25)11-28-20(27)17-12-29-21(2)4-3-19(26)24(17)21/h13-17H,3-12H2,1-2H3,(H,23,25)/t13-,14?,15?,16?,17-,21+,22?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7859157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).