N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C19H18FN5O3S — CID 167762954

About N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 167762954) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
• PubChem CID: 167762954
• Molecular Formula: C19H18FN5O3S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.11
• IUPAC Name: N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
• SMILES: CN(C)CCn1c(=O)oc2ccc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)cc21
• InChI: InChI=1S/C19H18FN5O3S/c1-24(2)5-6-25-14-9-11(3-4-15(14)28-19(25)27)21-17(26)12-7-10(20)8-13-16(12)23-18(29)22-13/h3-4,7-9H,5-6H2,1-2H3,(H,21,26)(H2,22,23,29)
• InChIKey: SGPDGAXMAJKIMT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 99.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 167762954) is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CN(C)CCn1c(=O)oc2ccc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)cc21.

What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The InChIKey is SGPDGAXMAJKIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-24(2)5-6-25-14-9-11(3-4-15(14)28-19(25)27)21-17(26)12-7-10(20)8-13-16(12)23-18(29)22-13/h3-4,7-9H,5-6H2,1-2H3,(H,21,26)(H2,22,23,29).

What are the key properties of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 167762954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).