(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide

C23H23Cl2N7O3 — CID 163291947

IUPAC(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide
SMILESCC(C)/N=C(N)/C(C(N)=O)=C(\N)c1ccc(CC(=O)Nc2cc(-c3ccc(Cl)cc3Cl)no2)nc1
InChIInChI=1S/C23H23Cl2N7O3/c1-11(2)30-22(27)20(23(28)34)21(26)12-3-5-14(29-10-12)8-18(33)31-19-9-17(32-35-19)15-6-4-13(24)7-16(15)25/h3-7,9-11H,8,26H2,1-2H3,(H2,27,30)(H2,28,34)(H,31,33)/b21-20+
InChIKeyPBGBKZMKAGQQOI-QZQOTICOSA-N
MW516.39 g/mol
LogP3.15
Rot. Bonds8

About (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide

(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide (PubChem CID 163291947) has the molecular formula C23H23Cl2N7O3 and a molecular weight of 516.39 g/mol. Its IUPAC name is (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide
PubChem CID163291947
Molecular FormulaC23H23Cl2N7O3
Molecular Weight516.39 g/mol
Exact Mass515.12
IUPAC Name(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide
SMILESCC(C)/N=C(N)/C(C(N)=O)=C(\N)c1ccc(CC(=O)Nc2cc(-c3ccc(Cl)cc3Cl)no2)nc1
InChIInChI=1S/C23H23Cl2N7O3/c1-11(2)30-22(27)20(23(28)34)21(26)12-3-5-14(29-10-12)8-18(33)31-19-9-17(32-35-19)15-6-4-13(24)7-16(15)25/h3-7,9-11H,8,26H2,1-2H3,(H2,27,30)(H2,28,34)(H,31,33)/b21-20+
InChIKeyPBGBKZMKAGQQOI-QZQOTICOSA-N
XLogP3.15
TPSA175.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide?
The IUPAC name of (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide (CID 163291947) is (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide is CC(C)/N=C(N)/C(C(N)=O)=C(\N)c1ccc(CC(=O)Nc2cc(-c3ccc(Cl)cc3Cl)no2)nc1.
What is the InChIKey of (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide?
The InChIKey is PBGBKZMKAGQQOI-QZQOTICOSA-N. The full InChI is InChI=1S/C23H23Cl2N7O3/c1-11(2)30-22(27)20(23(28)34)21(26)12-3-5-14(29-10-12)8-18(33)31-19-9-17(32-35-19)15-6-4-13(24)7-16(15)25/h3-7,9-11H,8,26H2,1-2H3,(H2,27,30)(H2,28,34)(H,31,33)/b21-20+.
What are the key properties of (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide?
(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide has a molecular weight of 516.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide is sourced from PubChem (CID 163291947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).