(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide

C18H23BN6O4S — CID 142485327

IUPAC(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide
SMILESNc1nc(/C(=N/OC2CCNCC2)C(=O)N[C@H]2Cc3cccc(N)c3OB2O)cs1
InChIInChI=1S/C18H23BN6O4S/c20-12-3-1-2-10-8-14(19(27)28-16(10)12)24-17(26)15(13-9-30-18(21)23-13)25-29-11-4-6-22-7-5-11/h1-3,9,11,14,22,27H,4-8,20H2,(H2,21,23)(H,24,26)/b25-15-/t14-/m0/s1
InChIKeyOAGRRIQYUDBFET-XWEJKRGESA-N
MW430.30 g/mol
LogP-0.08
Rot. Bonds5

About (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide

(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide (PubChem CID 142485327) has the molecular formula C18H23BN6O4S and a molecular weight of 430.30 g/mol. Its IUPAC name is (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide.

Molecular Properties

Compound Name(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide
PubChem CID142485327
Molecular FormulaC18H23BN6O4S
Molecular Weight430.30 g/mol
Exact Mass430.16
IUPAC Name(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide
SMILESNc1nc(/C(=N/OC2CCNCC2)C(=O)N[C@H]2Cc3cccc(N)c3OB2O)cs1
InChIInChI=1S/C18H23BN6O4S/c20-12-3-1-2-10-8-14(19(27)28-16(10)12)24-17(26)15(13-9-30-18(21)23-13)25-29-11-4-6-22-7-5-11/h1-3,9,11,14,22,27H,4-8,20H2,(H2,21,23)(H,24,26)/b25-15-/t14-/m0/s1
InChIKeyOAGRRIQYUDBFET-XWEJKRGESA-N
XLogP-0.08
TPSA157.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide with MolForge

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Related Compounds

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485189
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485186
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485110
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485065
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485320
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(cyclohexylamino)-2-oxoethoxy]iminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethane
CID 142485156
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172953886
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485168
(Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 142485317
3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153367945
(3R)-3-[[(2R)-2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 166142536
3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 174228362

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide?
The IUPAC name of (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide (CID 142485327) is (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide.
What is the SMILES notation for (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide?
The canonical SMILES for (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide is Nc1nc(/C(=N/OC2CCNCC2)C(=O)N[C@H]2Cc3cccc(N)c3OB2O)cs1.
What is the InChIKey of (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide?
The InChIKey is OAGRRIQYUDBFET-XWEJKRGESA-N. The full InChI is InChI=1S/C18H23BN6O4S/c20-12-3-1-2-10-8-14(19(27)28-16(10)12)24-17(26)15(13-9-30-18(21)23-13)25-29-11-4-6-22-7-5-11/h1-3,9,11,14,22,27H,4-8,20H2,(H2,21,23)(H,24,26)/b25-15-/t14-/m0/s1.
What are the key properties of (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide?
(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide has a molecular weight of 430.30 g/mol, XLogP of -0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide is sourced from PubChem (CID 142485327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).