(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

C20H19BN4O3S — CID 142485317

About (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

(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 (PubChem CID 142485317) has the molecular formula C20H19BN4O3S and a molecular weight of 406.28 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142485317
• Molecular Formula: C20H19BN4O3S
• Molecular Weight: 406.28 g/mol
• Exact Mass: 406.13
• IUPAC Name: (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
• SMILES: Cc1cccc2c1OB(O)[C@@H](NC(=O)/C(=C\c1cccnc1)c1csc(N)n1)C2
• InChI: InChI=1S/C20H19BN4O3S/c1-12-4-2-6-14-9-17(21(27)28-18(12)14)25-19(26)15(16-11-29-20(22)24-16)8-13-5-3-7-23-10-13/h2-8,10-11,17,27H,9H2,1H3,(H2,22,24)(H,25,26)/b15-8-/t17-/m0/s1
• InChIKey: TUMDEAMUSWOJMP-KCPLEYNQSA-N
• XLogP: 2.11
• TPSA: 110.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.28
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cccc2c1OB(O)[C@@H](NC(=O)/C(=C\c1cccnc1)c1csc(N)n1)C2.

What is the InChIKey of (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?

The InChIKey is TUMDEAMUSWOJMP-KCPLEYNQSA-N. The full InChI is InChI=1S/C20H19BN4O3S/c1-12-4-2-6-14-9-17(21(27)28-18(12)14)25-19(26)15(16-11-29-20(22)24-16)8-13-5-3-7-23-10-13/h2-8,10-11,17,27H,9H2,1H3,(H2,22,24)(H,25,26)/b15-8-/t17-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 406.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142485317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).