1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride

C36H39Cl2F2N7O3S — CID 10283942

IUPAC1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride
SMILESCC(C)NCc1ccccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-]
InChIInChI=1S/C36H38F2N7O3S.2ClH/c1-23(2)40-18-28-8-6-7-9-33(28)43(5)35(46)48-25(4)44-21-41-45(22-44)20-36(47,30-16-29(37)14-15-31(30)38)24(3)34-42-32(19-49-34)27-12-10-26(17-39)11-13-27;;/h6-16,19,21-25,40,47H,18,20H2,1-5H3;2*1H/q+1;;/p-1
InChIKeyRGYKGJREKMBMII-UHFFFAOYSA-M
MW758.72 g/mol
LogP3.85
Rot. Bonds12

About 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride

1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride (PubChem CID 10283942) has the molecular formula C36H39Cl2F2N7O3S and a molecular weight of 758.72 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride.

Molecular Properties

Compound Name1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride
PubChem CID10283942
Molecular FormulaC36H39Cl2F2N7O3S
Molecular Weight758.72 g/mol
Exact Mass757.22
IUPAC Name1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride
SMILESCC(C)NCc1ccccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-]
InChIInChI=1S/C36H38F2N7O3S.2ClH/c1-23(2)40-18-28-8-6-7-9-33(28)43(5)35(46)48-25(4)44-21-41-45(22-44)20-36(47,30-16-29(37)14-15-31(30)38)24(3)34-42-32(19-49-34)27-12-10-26(17-39)11-13-27;;/h6-16,19,21-25,40,47H,18,20H2,1-5H3;2*1H/q+1;;/p-1
InChIKeyRGYKGJREKMBMII-UHFFFAOYSA-M
XLogP3.85
TPSA120.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.72
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
The IUPAC name of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride (CID 10283942) is 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride.
What is the SMILES notation for 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
The canonical SMILES for 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride is CC(C)NCc1ccccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-].
What is the InChIKey of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
The InChIKey is RGYKGJREKMBMII-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H38F2N7O3S.2ClH/c1-23(2)40-18-28-8-6-7-9-33(28)43(5)35(46)48-25(4)44-21-41-45(22-44)20-36(47,30-16-29(37)14-15-31(30)38)24(3)34-42-32(19-49-34)27-12-10-26(17-39)11-13-27;;/h6-16,19,21-25,40,47H,18,20H2,1-5H3;2*1H/q+1;;/p-1.
What are the key properties of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride has a molecular weight of 758.72 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride is sourced from PubChem (CID 10283942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).