5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine

C37H36ClN6S2+ — CID 123596511

IUPAC5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
SMILESC=Cc1c(-c2ncccc2-c2cnc(NCCC)s2)cccc1-[n+]1cc(-c2ccc(C)nc2-c2ccccc2Cl)sc1NCCC
InChIInChI=1S/C37H35ClN6S2/c1-5-19-40-36-42-22-32(45-36)28-14-11-21-39-34(28)26-13-10-16-31(25(26)7-3)44-23-33(46-37(44)41-20-6-2)29-18-17-24(4)43-35(29)27-12-8-9-15-30(27)38/h7-18,21-23H,3,5-6,19-20H2,1-2,4H3,(H,40,42)/p+1
InChIKeyLRRAYIAZHAKWPK-UHFFFAOYSA-O
MW664.32 g/mol
LogP10.19
Rot. Bonds12

About 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine

5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine (PubChem CID 123596511) has the molecular formula C37H36ClN6S2+ and a molecular weight of 664.32 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
PubChem CID123596511
Molecular FormulaC37H36ClN6S2+
Molecular Weight664.32 g/mol
Exact Mass663.21
IUPAC Name5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
SMILESC=Cc1c(-c2ncccc2-c2cnc(NCCC)s2)cccc1-[n+]1cc(-c2ccc(C)nc2-c2ccccc2Cl)sc1NCCC
InChIInChI=1S/C37H35ClN6S2/c1-5-19-40-36-42-22-32(45-36)28-14-11-21-39-34(28)26-13-10-16-31(25(26)7-3)44-23-33(46-37(44)41-20-6-2)29-18-17-24(4)43-35(29)27-12-8-9-15-30(27)38/h7-18,21-23H,3,5-6,19-20H2,1-2,4H3,(H,40,42)/p+1
InChIKeyLRRAYIAZHAKWPK-UHFFFAOYSA-O
XLogP10.19
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.32
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine with MolForge

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Related Compounds

5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine;ethane;5-[2-(2-ethenylphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine
CID 144794189
3-[3-[3-[2-(ethylamino)-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylphenyl]-5-[2-(4-methoxyphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-3-ium-2-amine
CID 123314834
5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 144794166
5-[2-(2,3-dimethylphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine;ethane;5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine;5-[2-(2-methylphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine
CID 144794172
5-(2-chlorophenyl)-N-ethyl-1,3-thiazol-2-amine
CID 116811958
5-(2-ethoxyphenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812124
N-propyl-5-quinolin-4-yl-1,3-thiazol-2-amine
CID 116812140
5-(5-chloroquinolin-8-yl)-N-ethyl-1,3-thiazol-2-amine
CID 116811986
5-(3-methylphenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812125
N-(2-methoxyethyl)-5-quinolin-8-yl-1,3-thiazol-2-amine
CID 116812463
5-[(2-chlorophenyl)sulfanylmethyl]-N-propyl-1,3-thiazol-2-amine
CID 79775075
(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine
CID 143274209

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine (CID 123596511) is 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine is C=Cc1c(-c2ncccc2-c2cnc(NCCC)s2)cccc1-[n+]1cc(-c2ccc(C)nc2-c2ccccc2Cl)sc1NCCC.
What is the InChIKey of 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is LRRAYIAZHAKWPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H35ClN6S2/c1-5-19-40-36-42-22-32(45-36)28-14-11-21-39-34(28)26-13-10-16-31(25(26)7-3)44-23-33(46-37(44)41-20-6-2)29-18-17-24(4)43-35(29)27-12-8-9-15-30(27)38/h7-18,21-23H,3,5-6,19-20H2,1-2,4H3,(H,40,42)/p+1.
What are the key properties of 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?
5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 664.32 g/mol, XLogP of 10.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123596511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).