[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C25H31N3O4S — CID 29406153

IUPAC[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCc1csc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)c2C)n1
InChIInChI=1S/C25H31N3O4S/c1-14-13-33-24(27-14)28-15(2)4-20(16(28)3)21(29)12-32-22(30)11-26-23(31)25-8-17-5-18(9-25)7-19(6-17)10-25/h4,13,17-19H,5-12H2,1-3H3,(H,26,31)
InChIKeyCUBOMUGCQLNLEH-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.92
Rot. Bonds7

About [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 29406153) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID29406153
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESCc1csc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)c2C)n1
InChIInChI=1S/C25H31N3O4S/c1-14-13-33-24(27-14)28-15(2)4-20(16(28)3)21(29)12-32-22(30)11-26-23(31)25-8-17-5-18(9-25)7-19(6-17)10-25/h4,13,17-19H,5-12H2,1-3H3,(H,26,31)
InChIKeyCUBOMUGCQLNLEH-UHFFFAOYSA-N
XLogP3.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3963302
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 29434788
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate
CID 42980474
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 29406096
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 31013356
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 31012835
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888846
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 17444494
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 24653006

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 29406153) is [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is Cc1csc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)c2C)n1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is CUBOMUGCQLNLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-14-13-33-24(27-14)28-15(2)4-20(16(28)3)21(29)12-32-22(30)11-26-23(31)25-8-17-5-18(9-25)7-19(6-17)10-25/h4,13,17-19H,5-12H2,1-3H3,(H,26,31).
What are the key properties of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 469.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 29406153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).