ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate

C21H23N5O3S — CID 53084404

IUPACethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C21H23N5O3S/c1-2-29-18(27)14-15-5-7-16(8-6-15)23-20(28)25-10-12-26(13-11-25)21-24-17-4-3-9-22-19(17)30-21/h3-9H,2,10-14H2,1H3,(H,23,28)
InChIKeyMPWRIEASJFVPBN-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate (PubChem CID 53084404) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate
PubChem CID53084404
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Nameethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C21H23N5O3S/c1-2-29-18(27)14-15-5-7-16(8-6-15)23-20(28)25-10-12-26(13-11-25)21-24-17-4-3-9-22-19(17)30-21/h3-9H,2,10-14H2,1H3,(H,23,28)
InChIKeyMPWRIEASJFVPBN-UHFFFAOYSA-N
XLogP3.15
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
CID 53206037
ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
CID 95073065
ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
CID 53010851
N-(3-methylsulfanylphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084424
N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111680
ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
CID 72841656
N-(5-chloro-2-methoxyphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084389
ethyl 3-[[4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanoyl]amino]benzoate
CID 53111698
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
ethyl 4-[[4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 86809385
N-(4-ethylphenyl)-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 83274086
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 56551398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate (CID 53084404) is ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate?
The InChIKey is MPWRIEASJFVPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-2-29-18(27)14-15-5-7-16(8-6-15)23-20(28)25-10-12-26(13-11-25)21-24-17-4-3-9-22-19(17)30-21/h3-9H,2,10-14H2,1H3,(H,23,28).
What are the key properties of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate has a molecular weight of 425.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 53084404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).