ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate

C21H33N5O3S — CID 91178920

IUPACethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC(N)C(O)C3=NCCS3)CC2)nc1
InChIInChI=1S/C21H33N5O3S/c1-2-29-21(28)16-6-7-18(24-15-16)26-12-10-25(11-13-26)9-4-3-5-17(22)19(27)20-23-8-14-30-20/h6-7,15,17,19,27H,2-5,8-14,22H2,1H3
InChIKeyISIDWWXTLYMUQH-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.38
Rot. Bonds10

About ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 91178920) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID91178920
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Nameethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC(N)C(O)C3=NCCS3)CC2)nc1
InChIInChI=1S/C21H33N5O3S/c1-2-29-21(28)16-6-7-18(24-15-16)26-12-10-25(11-13-26)9-4-3-5-17(22)19(27)20-23-8-14-30-20/h6-7,15,17,19,27H,2-5,8-14,22H2,1H3
InChIKeyISIDWWXTLYMUQH-UHFFFAOYSA-N
XLogP1.38
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
CID 143764592
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
6-[4-[5-amino-6-oxo-6-(1,3-thiazolidin-3-yl)hexyl]piperazin-1-yl]pyridine-3-carboxamide
CID 23014330
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
CID 120972080
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate (CID 91178920) is ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(CCCCC(N)C(O)C3=NCCS3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ISIDWWXTLYMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-2-29-21(28)16-6-7-18(24-15-16)26-12-10-25(11-13-26)9-4-3-5-17(22)19(27)20-23-8-14-30-20/h6-7,15,17,19,27H,2-5,8-14,22H2,1H3.
What are the key properties of ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 91178920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).