5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline

C95H110N14O10S2 — CID 158585484

About 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline

5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline (PubChem CID 158585484) has the molecular formula C95H110N14O10S2 and a molecular weight of 1672.15 g/mol. Its IUPAC name is 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline.

Molecular Properties

• Compound Name: 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline
• PubChem CID: 158585484
• Molecular Formula: C95H110N14O10S2
• Molecular Weight: 1672.15 g/mol
• Exact Mass: 1670.80
• IUPAC Name: 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline
• SMILES: CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2N)n1.CCCOCCOCCOc1ccc(/C=C/c2ccc(NC)cc2)cc1.CCCOCCOCCOc1ccc(/C=C/c2ccc(NC)cc2)cn1.CN(C)c1ncc(/C=C/c2nc3ccc(OCCN)cc3o2)s1.COc1ccc2c(n1)sc1nc(-c3ccc(C)nc3)cn12
• InChI: InChI=1S/C22H29NO3.C21H23N3O.C21H28N2O3.C16H18N4O2S.C15H12N4OS/c1-3-14-24-15-16-25-17-18-26-22-12-8-20(9-13-22)5-4-19-6-10-21(23-2)11-7-19;1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22;1-3-12-24-13-14-25-15-16-26-21-11-8-19(17-23-21)5-4-18-6-9-20(22-2)10-7-18;1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15;1-9-3-4-10(7-16-9)11-8-19-12-5-6-13(20-2)18-14(12)21-15(19)17-11/h4-13,23H,3,14-18H2,1-2H3;5-14H,4,22H2,1-3H3;4-11,17,22H,3,12-16H2,1-2H3;3-6,9-10H,7-8,17H2,1-2H3;3-8H,1-2H3/b5-4+;;5-4+;6-4+
• InChIKey: HTTSPRSJIJQUQI-KUJDDFBASA-N
• XLogP: 19.37
• TPSA: 281.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.15
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline?

The IUPAC name of 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline (CID 158585484) is 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline.

What is the SMILES notation for 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline?

The canonical SMILES for 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline is CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2N)n1.CCCOCCOCCOc1ccc(/C=C/c2ccc(NC)cc2)cc1.CCCOCCOCCOc1ccc(/C=C/c2ccc(NC)cc2)cn1.CN(C)c1ncc(/C=C/c2nc3ccc(OCCN)cc3o2)s1.COc1ccc2c(n1)sc1nc(-c3ccc(C)nc3)cn12.

What is the InChIKey of 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline?

The InChIKey is HTTSPRSJIJQUQI-KUJDDFBASA-N. The full InChI is InChI=1S/C22H29NO3.C21H23N3O.C21H28N2O3.C16H18N4O2S.C15H12N4OS/c1-3-14-24-15-16-25-17-18-26-22-12-8-20(9-13-22)5-4-19-6-10-21(23-2)11-7-19;1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22;1-3-12-24-13-14-25-15-16-26-21-11-8-19(17-23-21)5-4-18-6-9-20(22-2)10-7-18;1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15;1-9-3-4-10(7-16-9)11-8-19-12-5-6-13(20-2)18-14(12)21-15(19)17-11/h4-13,23H,3,14-18H2,1-2H3;5-14H,4,22H2,1-3H3;4-11,17,22H,3,12-16H2,1-2H3;3-6,9-10H,7-8,17H2,1-2H3;3-8H,1-2H3/b5-4+;;5-4+;6-4+;.

What are the key properties of 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline?

5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline has a molecular weight of 1672.15 g/mol, XLogP of 19.37, 36 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[6-(2-aminoethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine;1-(2-aminophenyl)-N-butan-2-yl-N-methylisoquinoline-3-carboxamide;10-methoxy-4-(6-methyl-3-pyridinyl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;N-methyl-4-[(E)-2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]ethenyl]aniline;N-methyl-4-[(E)-2-[6-[2-(2-propoxyethoxy)ethoxy]-3-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 158585484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).