ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C23H27N5O5S3 — CID 87441191

IUPACethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2csc(N(CCCN3CCOCC3)C(=O)c3cccs3)n2)n1
InChIInChI=1S/C23H27N5O5S3/c1-2-33-19(29)13-16-14-35-22(24-16)26-20(30)17-15-36-23(25-17)28(21(31)18-5-3-12-34-18)7-4-6-27-8-10-32-11-9-27/h3,5,12,14-15H,2,4,6-11,13H2,1H3,(H,24,26,30)
InChIKeyHORYFUVSKCPLLL-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.39
Rot. Bonds11

About ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 87441191) has the molecular formula C23H27N5O5S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID87441191
Molecular FormulaC23H27N5O5S3
Molecular Weight549.70 g/mol
Exact Mass549.12
IUPAC Nameethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2csc(N(CCCN3CCOCC3)C(=O)c3cccs3)n2)n1
InChIInChI=1S/C23H27N5O5S3/c1-2-33-19(29)13-16-14-35-22(24-16)26-20(30)17-15-36-23(25-17)28(21(31)18-5-3-12-34-18)7-4-6-27-8-10-32-11-9-27/h3,5,12,14-15H,2,4,6-11,13H2,1H3,(H,24,26,30)
InChIKeyHORYFUVSKCPLLL-UHFFFAOYSA-N
XLogP3.39
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

5-chloro-N-(4-(2-oxo-2-(4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)ethyl)thiazol-2-yl)thiophene-2-carboxamide
CID 42643120
Ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3686514
Ethyl 4-(3-(2-(thiophene-2-carboxamido)thiazol-4-yl)propanamido)piperidine-1-carboxylate
CID 42208709
Ethyl 4-((4-(2-oxo-2-((thiophen-2-ylmethyl)amino)ethyl)thiazol-2-yl)carbamoyl)piperazine-1-carboxylate
CID 42436968
Ethyl 1-(3-(2-(thiophene-2-carboxamido)thiazol-4-yl)propanoyl)piperidine-3-carboxylate
CID 56723966
[3-(2-Pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155865493
Ethyl 4-(3-(2-(thiophene-2-carboxamido)thiazol-4-yl)propanoyl)piperazine-1-carboxylate
CID 42208629
N-(5-(2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 56765118
5-Methyl-thiophene-2-carboxylic acid (4-(2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-piperazin-1-yl]-ethyl}-thiazol-2-yl)-amide
CID 59698878
5-Bromo-thiophene-2-carboxylic acid (4-{2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-piperazin-1-yl]-ethyl}-thiazol-2-yl)-amide
CID 59698890
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 67549661
2-[5-[2-[3-Morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 68406007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 87441191) is ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2csc(N(CCCN3CCOCC3)C(=O)c3cccs3)n2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HORYFUVSKCPLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S3/c1-2-33-19(29)13-16-14-35-22(24-16)26-20(30)17-15-36-23(25-17)28(21(31)18-5-3-12-34-18)7-4-6-27-8-10-32-11-9-27/h3,5,12,14-15H,2,4,6-11,13H2,1H3,(H,24,26,30).
What are the key properties of ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 549.70 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-morpholin-4-ylpropyl(thiophene-2-carbonyl)amino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 87441191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).