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

C17H23N5O3S — CID 53010851

IUPACethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C17H23N5O3S/c1-3-25-15(23)12(2)19-16(24)21-8-5-9-22(11-10-21)17-20-13-6-4-7-18-14(13)26-17/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,19,24)
InChIKeyDNBIKVJHTGNJFK-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.86
Rot. Bonds4

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

ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate (PubChem CID 53010851) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
PubChem CID53010851
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Nameethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C17H23N5O3S/c1-3-25-15(23)12(2)19-16(24)21-8-5-9-22(11-10-21)17-20-13-6-4-7-18-14(13)26-17/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,19,24)
InChIKeyDNBIKVJHTGNJFK-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
CID 53206037
ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate
CID 53084404
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-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111680
cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 53084442
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 53111734
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-[1-oxo-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-2-yl]thiophene-2-sulfonamide
CID 56535717
1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 56551616
4-oxo-N-(4-phenylbutan-2-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate (CID 53010851) is ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)N1CCCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate?
The InChIKey is DNBIKVJHTGNJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-3-25-15(23)12(2)19-16(24)21-8-5-9-22(11-10-21)17-20-13-6-4-7-18-14(13)26-17/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,19,24).
What are the key properties of ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate?
ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate has a molecular weight of 377.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 53010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).