1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate

C29H32F2N7O3S+ — CID 173154022

IUPAC1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate
SMILESCNC(C)CNC(=O)OC(C)c1nc[n+](C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]1
InChIInChI=1S/C29H31F2N7O3S/c1-17(33-4)13-34-28(39)41-19(3)26-35-16-38(37-26)15-29(40,23-11-22(30)9-10-24(23)31)18(2)27-36-25(14-42-27)21-7-5-20(12-32)6-8-21/h5-11,14,16-19,33,40H,13,15H2,1-4H3,(H,34,39)/p+1/t17?,18-,19?,29+/m0/s1
InChIKeyMYXQYQGIPLYHMI-LTDMZKKRSA-O
MW596.68 g/mol
LogP4.06
Rot. Bonds11

About 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate

1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate (PubChem CID 173154022) has the molecular formula C29H32F2N7O3S+ and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate.

Molecular Properties

Compound Name1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate
PubChem CID173154022
Molecular FormulaC29H32F2N7O3S+
Molecular Weight596.68 g/mol
Exact Mass596.22
IUPAC Name1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate
SMILESCNC(C)CNC(=O)OC(C)c1nc[n+](C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]1
InChIInChI=1S/C29H31F2N7O3S/c1-17(33-4)13-34-28(39)41-19(3)26-35-16-38(37-26)15-29(40,23-11-22(30)9-10-24(23)31)18(2)27-36-25(14-42-27)21-7-5-20(12-32)6-8-21/h5-11,14,16-19,33,40H,13,15H2,1-4H3,(H,34,39)/p+1/t17?,18-,19?,29+/m0/s1
InChIKeyMYXQYQGIPLYHMI-LTDMZKKRSA-O
XLogP4.06
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate?
The IUPAC name of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate (CID 173154022) is 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate.
What is the SMILES notation for 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate?
The canonical SMILES for 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate is CNC(C)CNC(=O)OC(C)c1nc[n+](C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]1.
What is the InChIKey of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate?
The InChIKey is MYXQYQGIPLYHMI-LTDMZKKRSA-O. The full InChI is InChI=1S/C29H31F2N7O3S/c1-17(33-4)13-34-28(39)41-19(3)26-35-16-38(37-26)15-29(40,23-11-22(30)9-10-24(23)31)18(2)27-36-25(14-42-27)21-7-5-20(12-32)6-8-21/h5-11,14,16-19,33,40H,13,15H2,1-4H3,(H,34,39)/p+1/t17?,18-,19?,29+/m0/s1.
What are the key properties of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate?
1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate has a molecular weight of 596.68 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-(methylamino)propyl]carbamate is sourced from PubChem (CID 173154022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).