2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane

C34H44F2N8O5S2 — CID 167508581

About 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane

2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane (PubChem CID 167508581) has the molecular formula C34H44F2N8O5S2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane.

Molecular Properties

• Compound Name: 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane
• PubChem CID: 167508581
• Molecular Formula: C34H44F2N8O5S2
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.28
• IUPAC Name: 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane
• SMILES: CCOC.COCn1cc(-c2nc(C(=O)NC(/C=N/C3CCCCC3)=C(/N)c3nc(F)ccc3F)cs2)cn1.NCC=O.OSc1ccccc1
• InChI: InChI=1S/C23H25F2N7O2S.C6H6OS.C3H8O.C2H5NO/c1-34-13-32-11-14(9-28-32)23-30-18(12-35-23)22(33)29-17(10-27-15-5-3-2-4-6-15)20(26)21-16(24)7-8-19(25)31-21;7-8-6-4-2-1-3-5-6;1-3-4-2;3-1-2-4/h7-12,15H,2-6,13,26H2,1H3,(H,29,33);1-5,7H;3H2,1-2H3;2H,1,3H2/b20-17+,27-10+
• InChIKey: SQODWSXAADYWIJ-YVPCBNNHSA-N
• XLogP: 5.79
• TPSA: 192.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane?

The IUPAC name of 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane (CID 167508581) is 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane.

What is the SMILES notation for 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane?

The canonical SMILES for 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane is CCOC.COCn1cc(-c2nc(C(=O)NC(/C=N/C3CCCCC3)=C(/N)c3nc(F)ccc3F)cs2)cn1.NCC=O.OSc1ccccc1.

What is the InChIKey of 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane?

The InChIKey is SQODWSXAADYWIJ-YVPCBNNHSA-N. The full InChI is InChI=1S/C23H25F2N7O2S.C6H6OS.C3H8O.C2H5NO/c1-34-13-32-11-14(9-28-32)23-30-18(12-35-23)22(33)29-17(10-27-15-5-3-2-4-6-15)20(26)21-16(24)7-8-19(25)31-21;7-8-6-4-2-1-3-5-6;1-3-4-2;3-1-2-4/h7-12,15H,2-6,13,26H2,1H3,(H,29,33);1-5,7H;3H2,1-2H3;2H,1,3H2/b20-17+,27-10+;;;.

What are the key properties of 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane?

2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane has a molecular weight of 746.91 g/mol, XLogP of 5.79, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetaldehyde;N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide;hydroxysulfanylbenzene;methoxyethane is sourced from PubChem (CID 167508581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).