[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C20H21N3O5S — CID 46609793

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C(COC(=O)Cc1csc(N2CCCC2=O)n1)NC1CCOc2ccccc21
InChIInChI=1S/C20H21N3O5S/c24-17(22-15-7-9-27-16-5-2-1-4-14(15)16)11-28-19(26)10-13-12-29-20(21-13)23-8-3-6-18(23)25/h1-2,4-5,12,15H,3,6-11H2,(H,22,24)
InChIKeyVPSCBXFTCYCWKM-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.00
Rot. Bonds6

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 46609793) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID46609793
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C(COC(=O)Cc1csc(N2CCCC2=O)n1)NC1CCOc2ccccc21
InChIInChI=1S/C20H21N3O5S/c24-17(22-15-7-9-27-16-5-2-1-4-14(15)16)11-28-19(26)10-13-12-29-20(21-13)23-8-3-6-18(23)25/h1-2,4-5,12,15H,3,6-11H2,(H,22,24)
InChIKeyVPSCBXFTCYCWKM-UHFFFAOYSA-N
XLogP2.00
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667730
(2-anilino-2-oxoethyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667672
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667697
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667889
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667884
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 18115290
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 39966405
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667735
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667866
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 34665743
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 46828754
2-(4-methylphenoxy)ethyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667804

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 46609793) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is O=C(COC(=O)Cc1csc(N2CCCC2=O)n1)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is VPSCBXFTCYCWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-17(22-15-7-9-27-16-5-2-1-4-14(15)16)11-28-19(26)10-13-12-29-20(21-13)23-8-3-6-18(23)25/h1-2,4-5,12,15H,3,6-11H2,(H,22,24).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 415.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46609793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).