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

C30H34F2N7O3S+ — CID 91568428

IUPAC2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[N+]1(CCOC(=O)NCCCN(C)C)C=NC=N1)c1cc(F)ccc1F
InChIInChI=1S/C30H33F2N7O3S/c1-21(28-37-27(17-43-28)23-7-5-22(16-33)6-8-23)30(41,25-15-24(31)9-10-26(25)32)18-39(20-34-19-36-39)13-14-42-29(40)35-11-4-12-38(2)3/h5-10,15,17,19-21,41H,4,11-14,18H2,1-3H3/p+1/t21-,30+,39?/m0/s1
InChIKeyXHONTXONXSWILQ-CYDNPPLPSA-O
MW610.71 g/mol
LogP4.43
Rot. Bonds13

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

2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 91568428) has the molecular formula C30H34F2N7O3S+ and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID91568428
Molecular FormulaC30H34F2N7O3S+
Molecular Weight610.71 g/mol
Exact Mass610.24
IUPAC Name2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[N+]1(CCOC(=O)NCCCN(C)C)C=NC=N1)c1cc(F)ccc1F
InChIInChI=1S/C30H33F2N7O3S/c1-21(28-37-27(17-43-28)23-7-5-22(16-33)6-8-23)30(41,25-15-24(31)9-10-26(25)32)18-39(20-34-19-36-39)13-14-42-29(40)35-11-4-12-38(2)3/h5-10,15,17,19-21,41H,4,11-14,18H2,1-3H3/p+1/t21-,30+,39?/m0/s1
InChIKeyXHONTXONXSWILQ-CYDNPPLPSA-O
XLogP4.43
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate (CID 91568428) is 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[N+]1(CCOC(=O)NCCCN(C)C)C=NC=N1)c1cc(F)ccc1F.
What is the InChIKey of 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is XHONTXONXSWILQ-CYDNPPLPSA-O. The full InChI is InChI=1S/C30H33F2N7O3S/c1-21(28-37-27(17-43-28)23-7-5-22(16-33)6-8-23)30(41,25-15-24(31)9-10-26(25)32)18-39(20-34-19-36-39)13-14-42-29(40)35-11-4-12-38(2)3/h5-10,15,17,19-21,41H,4,11-14,18H2,1-3H3/p+1/t21-,30+,39?/m0/s1.
What are the key properties of 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate?
2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 610.71 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 91568428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).