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

C22H25N5O3S — CID 53206037

IUPACethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-30-19(28)15-16-6-8-17(9-7-16)24-21(29)26-11-4-12-27(14-13-26)22-25-18-5-3-10-23-20(18)31-22/h3,5-10H,2,4,11-15H2,1H3,(H,24,29)
InChIKeyQTJPWIHXZQHKBO-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.54
Rot. Bonds5

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

ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate (PubChem CID 53206037) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
PubChem CID53206037
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nameethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-2-30-19(28)15-16-6-8-17(9-7-16)24-21(29)26-11-4-12-27(14-13-26)22-25-18-5-3-10-23-20(18)31-22/h3,5-10H,2,4,11-15H2,1H3,(H,24,29)
InChIKeyQTJPWIHXZQHKBO-UHFFFAOYSA-N
XLogP3.54
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate
CID 53084404
ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
CID 53010851
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 (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
CID 95073065
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-(3-methylsulfanylphenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carboxamide
CID 53084424
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111755
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
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 53111739
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 53084442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate (CID 53206037) is ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate?
The InChIKey is QTJPWIHXZQHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-30-19(28)15-16-6-8-17(9-7-16)24-21(29)26-11-4-12-27(14-13-26)22-25-18-5-3-10-23-20(18)31-22/h3,5-10H,2,4,11-15H2,1H3,(H,24,29).
What are the key properties of ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate has a molecular weight of 439.54 g/mol, XLogP of 3.54, 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)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 53206037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).