3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid

C22H29N5O5S — CID 85060902

IUPAC3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCCOC(=O)CN1CCC(N(CCC(=O)O)c2nc(-c3ccc(C(N)=NO)cc3)cs2)CC1
InChIInChI=1S/C22H29N5O5S/c1-2-32-20(30)13-26-10-7-17(8-11-26)27(12-9-19(28)29)22-24-18(14-33-22)15-3-5-16(6-4-15)21(23)25-31/h3-6,14,17,31H,2,7-13H2,1H3,(H2,23,25)(H,28,29)
InChIKeyLQFBMUGJCOVOQO-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.21
Rot. Bonds10

About 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 85060902) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID85060902
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCCOC(=O)CN1CCC(N(CCC(=O)O)c2nc(-c3ccc(C(N)=NO)cc3)cs2)CC1
InChIInChI=1S/C22H29N5O5S/c1-2-32-20(30)13-26-10-7-17(8-11-26)27(12-9-19(28)29)22-24-18(14-33-22)15-3-5-16(6-4-15)21(23)25-31/h3-6,14,17,31H,2,7-13H2,1H3,(H2,23,25)(H,28,29)
InChIKeyLQFBMUGJCOVOQO-UHFFFAOYSA-N
XLogP2.21
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid
CID 70281120
ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
CID 19970302
3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647790
ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate
CID 10573958
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226
ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
3-[cyclopentyl-[4-[4-(3-phenylpropoxy)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520356
4-[2-[ethoxycarbonyl(piperidin-4-yl)amino]-1,3-thiazol-4-yl]benzoic acid
CID 70090381
3-[cyclopentyl-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520233
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
CID 65059499
N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 75081786
4-(2-amino-1,3-thiazol-4-yl)-N'-hydroxybenzenecarboximidamide
CID 16773762

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 85060902) is 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid is CCOC(=O)CN1CCC(N(CCC(=O)O)c2nc(-c3ccc(C(N)=NO)cc3)cs2)CC1.
What is the InChIKey of 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is LQFBMUGJCOVOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-2-32-20(30)13-26-10-7-17(8-11-26)27(12-9-19(28)29)22-24-18(14-33-22)15-3-5-16(6-4-15)21(23)25-31/h3-6,14,17,31H,2,7-13H2,1H3,(H2,23,25)(H,28,29).
What are the key properties of 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 475.57 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 85060902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).