5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine

C35H33ClFN6S2+ — CID 123277735

IUPAC5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
SMILESCCCNc1ncc(-c2ccncc2-c2cccc(-[n+]3cc(-c4cc(F)ncc4-c4ccccc4Cl)sc3NCCC)c2C)s1
InChIInChI=1S/C35H32ClFN6S2/c1-4-14-39-34-42-20-31(44-34)25-13-16-38-18-27(25)23-10-8-12-30(22(23)3)43-21-32(45-35(43)40-15-5-2)26-17-33(37)41-19-28(26)24-9-6-7-11-29(24)36/h6-13,16-21H,4-5,14-15H2,1-3H3,(H,38,39,42)/p+1
InChIKeyDJJKNWFQTINNHC-UHFFFAOYSA-O
MW656.28 g/mol
LogP9.68
Rot. Bonds11

About 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine

5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine (PubChem CID 123277735) has the molecular formula C35H33ClFN6S2+ and a molecular weight of 656.28 g/mol. Its IUPAC name is 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
PubChem CID123277735
Molecular FormulaC35H33ClFN6S2+
Molecular Weight656.28 g/mol
Exact Mass655.19
IUPAC Name5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
SMILESCCCNc1ncc(-c2ccncc2-c2cccc(-[n+]3cc(-c4cc(F)ncc4-c4ccccc4Cl)sc3NCCC)c2C)s1
InChIInChI=1S/C35H32ClFN6S2/c1-4-14-39-34-42-20-31(44-34)25-13-16-38-18-27(25)23-10-8-12-30(22(23)3)43-21-32(45-35(43)40-15-5-2)26-17-33(37)41-19-28(26)24-9-6-7-11-29(24)36/h6-13,16-21H,4-5,14-15H2,1-3H3,(H,38,39,42)/p+1
InChIKeyDJJKNWFQTINNHC-UHFFFAOYSA-O
XLogP9.68
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.28
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine (CID 123277735) is 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine is CCCNc1ncc(-c2ccncc2-c2cccc(-[n+]3cc(-c4cc(F)ncc4-c4ccccc4Cl)sc3NCCC)c2C)s1.
What is the InChIKey of 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is DJJKNWFQTINNHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H32ClFN6S2/c1-4-14-39-34-42-20-31(44-34)25-13-16-38-18-27(25)23-10-8-12-30(22(23)3)43-21-32(45-35(43)40-15-5-2)26-17-33(37)41-19-28(26)24-9-6-7-11-29(24)36/h6-13,16-21H,4-5,14-15H2,1-3H3,(H,38,39,42)/p+1.
What are the key properties of 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 656.28 g/mol, XLogP of 9.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-chlorophenyl)-2-fluoro-4-pyridinyl]-3-[2-methyl-3-[4-[2-(propylamino)-1,3-thiazol-5-yl]-3-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123277735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).